Molecule

ID:33056

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClNO₂
Molecular Mass
187.6235
Exact Mass
187.04000625
Charge
0
InChI
InChI=1S/C8H9NO2.ClH/c10-8(11)5-4-7-3-1-2-6-9-7;/h1-3,6H,4-5H2,(H,10,11);1H
InChIKey
VSFIZFLQQZTSRX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccccn1.Cl
Isomeric Smiles
C(=O)(CCc1ncccc1)O.Cl
Calculated Properties
JChem
Acid pKa
3.866809
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.82411236
LogD (pH = 7.4)
-2.4351432
Log P
-0.19142321
Molar Refractivity
39.3859
Polarizability
15.477421
Polar Surface Area
50.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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