Molecule

ID:74415

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₅O
Molecular Mass
277.70958
Exact Mass
277.07303771
Charge
0
InChI
InChI=1S/C12H12ClN5O/c1-7-6-10(19)17-12(15-7)18-11(14)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H4,14,15,16,17,18,19)
InChIKey
NBQWRVCOQQZQCH-UHFFFAOYSA-N
Canonic Smiles
N=C(Nc1nc(C)cc(n1)O)Nc1ccc(cc1)Cl
Isomeric Smiles
n1c(nc(cc1O)C)NC(=N)Nc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
13.013834
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
2.4222825
LogD (pH = 7.4)
2.9015043
Log P
2.9128995
Molar Refractivity
86.8258
Polarizability
27.249569
Polar Surface Area
93.92
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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