Molecule

ID:24887

General Information
Structure
MolImage
Molecular Formula
C₆H₇ClN₂O₂
Molecular Mass
174.58498
Exact Mass
174.01960515
Charge
0
InChI
InChI=1S/C6H7ClN2O2/c1-3-4(7)5(6(10)11)9(2)8-3/h1-2H3,(H,10,11)
InChIKey
BSCNPVBDEITWDU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n(C)nc(c1Cl)C
Isomeric Smiles
c1(n(nc(c1Cl)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.194303
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5784976
LogD (pH = 7.4)
-2.734155
Log P
0.7141048
Molar Refractivity
51.4914
Polarizability
15.089865
Polar Surface Area
55.12
Rotatable Bonds
1
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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