Molecule

ID:43619

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂O₄
Molecular Mass
230.60518
Exact Mass
230.00943439
Charge
0
InChI
InChI=1S/C8H7ClN2O4/c9-4-8(13)10-6-3-5(11(14)15)1-2-7(6)12/h1-3,12H,4H2,(H,10,13)
InChIKey
OCOPCFMOIXUZCA-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(NC(=O)CCl)c(cc1)O
Isomeric Smiles
c1cc(cc(c1O)NC(=O)CCl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
6.342532
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3269176
LogD (pH = 7.4)
0.32969752
Log P
1.3847189
Molar Refractivity
54.9798
Polarizability
19.729248
Polar Surface Area
95.15
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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