Molecule

ID:87695

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₂O₂
Molecular Mass
186.59568
Exact Mass
186.01960515
Charge
0
InChI
InChI=1S/C7H7ClN2O2/c8-6-3-4(10-9)1-2-5(6)7(11)12/h1-3,10H,9H2,(H,11,12)
InChIKey
OPDFEMWFKZVKSH-UHFFFAOYSA-N
Canonic Smiles
NNc1ccc(c(c1)Cl)C(=O)O
Isomeric Smiles
OC(=O)c1c(cc(cc1)NN)Cl
Calculated Properties
JChem
Acid pKa
3.4876153
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.32334116
LogD (pH = 7.4)
-1.6657071
Log P
-0.018868579
Molar Refractivity
47.8257
Polarizability
17.191015
Polar Surface Area
75.35
Rotatable Bonds
2
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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