Molecule

ID:87064

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₃
Molecular Mass
187.58044
Exact Mass
187.00362074
Charge
0
InChI
InChI=1S/C7H6ClNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-3,10H,4H2
InChIKey
NNLQYDLTFRXAKD-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(ccc1Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)CO)Cl)[O-]
Calculated Properties
JChem
Acid pKa
14.309307
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7499249
LogD (pH = 7.4)
1.7499249
Log P
1.7499249
Molar Refractivity
43.9992
Polarizability
16.649313
Polar Surface Area
63.37
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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