Molecule

ID:73321

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO₃
Molecular Mass
199.59114
Exact Mass
199.00362074
Charge
0
InChI
InChI=1S/C8H6ClNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3
InChIKey
YEVPHFIFGUWSMG-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1Cl)C(=O)C
Isomeric Smiles
O=C(c1cc(c(cc1)Cl)[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
15.602942
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.074922
LogD (pH = 7.4)
2.074922
Log P
2.074922
Molar Refractivity
47.5861
Polarizability
17.943502
Polar Surface Area
60.21
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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