Molecule

ID:37560

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₂O₂
Molecular Mass
202.63814
Exact Mass
202.05090528
Charge
0
InChI
InChI=1S/C8H10N2O2.ClH/c9-10-7-3-1-6(2-4-7)5-8(11)12;/h1-4,10H,5,9H2,(H,11,12);1H
InChIKey
QBSIFZWYKGBSFI-UHFFFAOYSA-N
Canonic Smiles
NNc1ccc(cc1)CC(=O)O.Cl
Isomeric Smiles
c1cc(ccc1NN)CC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.195437
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.48847887
LogD (pH = 7.4)
-1.9954882
Log P
-0.30912957
Molar Refractivity
47.0723
Polarizability
17.09582
Polar Surface Area
75.35
Rotatable Bonds
3
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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