Molecule

ID:90250

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClNO₅
Molecular Mass
217.56336
Exact Mass
216.97779991
Charge
0
InChI
InChI=1S/C7H4ClNO5/c8-3-1-4(7(11)12)6(10)5(2-3)9(13)14/h1-2,10H,(H,11,12)
InChIKey
SIYGNKVPVGTIHB-UHFFFAOYSA-N
Canonic Smiles
Clc1cc([N+](=O)[O-])c(c(c1)C(=O)O)O
Isomeric Smiles
O=C(c1c(c(cc(c1)Cl)[N+](=O)[O-])O)O
Calculated Properties
JChem
Acid pKa
2.213046
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.621638
LogD (pH = 7.4)
-1.999869
Log P
2.5212922
Molar Refractivity
47.4246
Polarizability
17.342634
Polar Surface Area
103.35
Rotatable Bonds
2
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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