Molecule

ID:101050

General Information
Structure
Molecular Formula
C₈H₉ClN₂O₃
Molecular Mass
216.62166
Exact Mass
216.03016984
Charge
0
InChI
InChI=1S/C8H8N2O3.ClH/c9-5-8(11)6-1-3-7(4-2-6)10(12)13;/h1-4H,5,9H2;1H
InChIKey
UJBOVJRECBNSDI-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)c1ccc(cc1)[N+](=O)[O-].Cl
Isomeric Smiles
[N+](=O)(c1ccc(C(=O)CN)cc1)[O-].Cl
Calculated Properties
JChem
Acid pKa
17.815855
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1716517
LogD (pH = 7.4)
0.32208672
Log P
0.5467477
Molar Refractivity
47.1452
Polarizability
17.492136
Polar Surface Area
88.91
Rotatable Bonds
3
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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