Molecule

ID:63364

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClN₃O
Molecular Mass
171.58434
Exact Mass
171.01993951
Charge
0
InChI
InChI=1S/C6H6ClN3O/c7-5-3-4(1-2-9-5)6(11)10-8/h1-3H,8H2,(H,10,11)
InChIKey
MZIIYNBBSHJOLD-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccnc(c1)Cl
Isomeric Smiles
c1(cc(ncc1)Cl)C(=O)NN
Calculated Properties
JChem
Acid pKa
13.241565
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.13318984
LogD (pH = 7.4)
0.1339496
Log P
0.13395984
Molar Refractivity
43.3297
Polarizability
15.70628
Polar Surface Area
68.01
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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