Molecule

ID:92723

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₂O₂
Molecular Mass
186.59568
Exact Mass
186.01960515
Charge
0
InChI
InChI=1S/C7H7ClN2O2/c1-9-6-3-2-5(8)4-7(6)10(11)12/h2-4,9H,1H3
InChIKey
LUTBHMSHJATKIS-UHFFFAOYSA-N
Canonic Smiles
CNc1ccc(cc1[N+](=O)[O-])Cl
Isomeric Smiles
N(c1c(cc(cc1)Cl)[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
13.91844
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6400523
LogD (pH = 7.4)
2.6400528
Log P
2.6400528
Molar Refractivity
47.3771
Polarizability
17.120394
Polar Surface Area
55.17
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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