Molecule
ID:45198
General Information
Molecular Formula
C₇H₅ClN₄O₂
Molecular Mass
212.5932
Exact Mass
212.0101031
Charge
0
InChI
InChI=1S/C7H5ClN4O2/c8-3-1-2-4(12(13)14)6-5(3)7(9)11-10-6/h1-2H,(H3,9,10,11)
InChIKey
IUSPKTIVYGCXMZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c2c1[nH]nc2N)Cl
Isomeric Smiles
c12c([N+](=O)[O-])ccc(c1c(n[nH]2)N)Cl
Calculated Properties
JChem
Acid pKa
13.979613
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6057649
LogD (pH = 7.4)
1.6058667
Log P
1.6058681
Molar Refractivity
53.2165
Polarizability
19.609444
Polar Surface Area
100.52
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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