Molecule

ID:57651

General Information
Structure
MolImage
Molecular Formula
C₄H₄ClN₃O₂
Molecular Mass
161.54646
Exact Mass
160.99920406
Charge
0
InChI
InChI=1S/C4H4ClN3O2/c5-3-7-2-1-4(6-7)8(9)10/h1-2H,3H2
InChIKey
IAHWBFFRJXENRJ-UHFFFAOYSA-N
Canonic Smiles
ClCn1ccc(n1)[N+](=O)[O-]
Isomeric Smiles
n1(ccc(n1)[N+](=O)[O-])CCl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5493046
LogD (pH = 7.4)
1.5493046
Log P
1.5493046
Molar Refractivity
47.239
Polarizability
12.941791
Polar Surface Area
63.64
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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