Molecule

ID:43472

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClN₂O
Molecular Mass
198.64944
Exact Mass
198.05599066
Charge
0
InChI
InChI=1S/C9H10N2O.ClH/c10-7-5-6-3-1-2-4-8(6)11-9(7)12;/h1-4,7H,5,10H2,(H,11,12);1H
InChIKey
OKOGJVZTZMRXRG-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2ccccc2CC1N.Cl
Isomeric Smiles
N1C(=O)C(Cc2c1cccc2)N.Cl
Calculated Properties
JChem
Acid pKa
13.099458
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.8061862
LogD (pH = 7.4)
-0.11195557
Log P
0.53867114
Molar Refractivity
47.3356
Polarizability
17.842022
Polar Surface Area
55.12
Rotatable Bonds
0
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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