Molecule

ID:68516

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₂
Molecular Mass
171.58104
Exact Mass
171.00870612
Charge
0
InChI
InChI=1S/C7H6ClNO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3H,9H2,(H,10,11)
InChIKey
IQMIVFNEHPKEAI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1Cl)N
Isomeric Smiles
C(=O)(c1c(c(ccc1)N)Cl)O
Calculated Properties
JChem
Acid pKa
3.7962174
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.32166985
LogD (pH = 7.4)
-1.8681356
Log P
1.2807026
Molar Refractivity
42.8194
Polarizability
15.763257
Polar Surface Area
63.32
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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