Molecule

ID:70589

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₂
Molecular Mass
171.58104
Exact Mass
171.00870612
Charge
0
InChI
InChI=1S/C7H6ClNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)
InChIKey
DMGFVJVLVZOSOE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)N)Cl
Isomeric Smiles
C(=O)(c1cc(c(cc1)Cl)N)O
Calculated Properties
JChem
Acid pKa
4.770653
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6016443
LogD (pH = 7.4)
-1.1741487
Log P
1.4059474
Molar Refractivity
42.8194
Polarizability
15.74872
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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