Molecule

ID:33642

General Information
Structure
MolImage
Molecular Formula
C₆H₇ClN₂O₂
Molecular Mass
174.58498
Exact Mass
174.01960515
Charge
0
InChI
InChI=1S/C6H7ClN2O2/c7-5-3-8-9(4-5)2-1-6(10)11/h3-4H,1-2H2,(H,10,11)
InChIKey
JFKQKQVXRVGXGC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1cc(cn1)Cl
Isomeric Smiles
n1n(cc(c1)Cl)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.3653004
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4054632
LogD (pH = 7.4)
-2.692488
Log P
0.7201466
Molar Refractivity
50.5502
Polarizability
15.230625
Polar Surface Area
55.12
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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