Molecule

ID:130745

General Information
Structure
MolImage
Molecular Formula
C₇H₉ClN₂O
Molecular Mass
172.61216
Exact Mass
172.0403406
Charge
0
InChI
InChI=1S/C7H8N2O.ClH/c1-9-4-2-3-6(5-9)7(8)10;/h2-5H,1H3,(H-,8,10);1H
InChIKey
BWVDQVQUNNBTLK-UHFFFAOYSA-N
Canonic Smiles
C[n+]1cccc(c1)C(=O)N.[Cl-]
Isomeric Smiles
C[n+]1cccc(c1)C(=O)N.[Cl-]
Calculated Properties
JChem
Acid pKa
12.235695
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-4.3371544
LogD (pH = 7.4)
-4.337149
Log P
-4.337155
Molar Refractivity
39.1349
Polarizability
14.284826
Polar Surface Area
46.97
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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