Molecule

ID:114811

General Information
Structure
MolImage
Molecular Formula
C₆H₇ClN₄O₂
Molecular Mass
202.59838
Exact Mass
202.02575316
Charge
0
InChI
InChI=1S/C6H7ClN4O2/c1-2-8-6-4(11(12)13)5(7)9-3-10-6/h3H,2H2,1H3,(H,8,9,10)
InChIKey
CVAWZTXOPAHHAZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(NCC)ncnc1Cl
Isomeric Smiles
[N+](=O)(c1c(ncnc1Cl)NCC)[O-]
Calculated Properties
JChem
Acid pKa
14.742831
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.8879843
LogD (pH = 7.4)
1.8879851
Log P
1.8879851
Molar Refractivity
51.169
Polarizability
17.404232
Polar Surface Area
83.63
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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