Home
Search
Services
Resources
About
Login
Top
Inherent Properties
Predicted Properties
Focused Libraries
Data Sources
Synonyms
Database IDs
Miscellaneous
LASSO
Spectra
Images
CIFs
Feedback
History
Ads on ChemSpider
Place Your Ad Here
Please
login
to be able to add spectra, identifiers, links and publications.
Comments
Add:
Inherent Properties, Identifiers and References
2D
3D
load
save
zoom
ChemSpider ID:
9384629
Empirical Formula:
C
20
H
24
TN
3
O
Molecular Weight:
325.4401
Nominal Mass:
325 Da
Average Mass:
325.4401 Da
Monoisotopic Mass:
325.207987 Da
Quick Links:
Permalink
Similar
Isomers
Systematic Name
:
SMILES:
[3H]c4c2c3c(/C1=C/[C@@H](C(=O)N(CC)CC)CN([C@@H]1C2)C)cccc3n4
InChI:
InChI=1/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1/i11T
InChIKey:
VAYOSLLFUXYJDT
-
NQYDAWTJFY
Associated Data Sources and Commercial Suppliers
Filter DataSources by Type...
Available Chemicals Databases
Biological Properties
Chemical Reactions
Chemical Safety Data
Drugs or Compounds in Development
Imaging Agents
Information Aggregators
Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases
Metabolic Pathways
Molecular Libraries Screening Center Network
Natural Products
NIH Substance Repository
Physical Properties (including SAR/QSAR databases)
Protein 3D Structures
Spectroscopy Databases
Substance Vendors
Theoretical Properties
Toxicology/Environmental Databases
Virtual Library
Patents
Personal Collections
Publication or Magazine Article
Web-based Article (blog or commentary)
Predicted Properties
LogP:
ACD/LogP: 2.74
XLogP: 2.10
# of Rule of 5 Violations:
0
ACD/LogD (pH 5.5):
0.5
ACD/LogD (pH 7.4):
2.19
ACD/BCF (pH 5.5):
1
ACD/BCF (pH 7.4):
20.3
ACD/KOC (pH 5.5):
4.27
ACD/KOC (pH 7.4):
210.6
#H bond acceptors:
4
#H bond donors:
1
#Freely Rotating Bonds:
3
Polar Surface Area:
28.48 Å
2
Index of Refraction:
Molar Refractivity:
cm
3
Molar Volume:
cm
3
Polarizability:
10
-24
cm
3
Surface Tension:
dyne/cm
Density:
g/cm
3
Flash Point:
281.2 °C
Enthalpy of Vaporization:
81.91 kJ/mol
Boiling Point:
541.3 °C at 760 mmHg
Vapour Pressure:
8.82E-12 mmHg at 25°C
Please leave your feedback here
Thank you for your assistance in curating the data on ChemSpider. We welcome your feedback. Please add any comments you have regarding observed errors in any of the associated text, properties or chemical structures.
E-mail:
Low
Normal
High
Extreme