Molecule

ID:616

General Information
Structure
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Molecular Formula
C₂₁H₂₁N
Molecular Mass
287.39814
Exact Mass
287.16739968
Charge
0
InChI
InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3
InChIKey
OZGNYLLQHRPOBR-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1cccc2c1cccc2)CC=Cc1ccccc1
Isomeric Smiles
N(Cc1c2c(ccc1)cccc2)(CC=Cc1ccccc1)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0022733
LogD (pH = 7.4)
3.5597782
Log P
5.238508
Molar Refractivity
95.9821
Polarizability
38.28094
Polar Surface Area
3.24
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.96
LOG S
-6.1
Solubility (Water)
2.29e-04 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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