Molecule

ID:33323

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₄
Molecular Mass
182.61028
Exact Mass
182.03592392
Charge
0
InChI
InChI=1S/C7H7ClN4/c8-4-1-2-5-6(3-4)11-7(10-5)12-9/h1-3H,9H2,(H2,10,11,12)
InChIKey
JPTALZFUWVAOON-UHFFFAOYSA-N
Canonic Smiles
NNc1nc2c([nH]1)cc(cc2)Cl
Isomeric Smiles
c1(nc2c([nH]1)cc(cc2)Cl)NN
Calculated Properties
JChem
Acid pKa
11.529481
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.1058719
LogD (pH = 7.4)
1.901273
Log P
1.9394413
Molar Refractivity
48.9533
Polarizability
19.06643
Polar Surface Area
66.73
Rotatable Bonds
1
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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