Molecule

ID:4956

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆ClNO₅
Molecular Mass
267.62204
Exact Mass
266.99344998
Charge
0
InChI
InChI=1S/C11H6ClNO5/c12-8-5-6(13(16)17)1-2-7(8)9-3-4-10(18-9)11(14)15/h1-5H,(H,14,15)
InChIKey
HDIHNBCCQWMVBW-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(ccc1c1ccc(o1)C(=O)O)[N+](=O)[O-]
Isomeric Smiles
OC(=O)c1oc(cc1)c1ccc([N+](=O)[O-])cc1Cl
Calculated Properties
JChem
Acid pKa
3.1307716
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.46028695
LogD (pH = 7.4)
-0.65451694
Log P
2.8023307
Molar Refractivity
62.8483
Polarizability
24.352575
Polar Surface Area
96.26
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.89
LOG S
-3.83
Solubility (Water)
3.96e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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