Molecule

ID:84896

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClN₅O
Molecular Mass
251.6723
Exact Mass
251.05738765
Charge
0
InChI
InChI=1S/C10H10ClN5O/c1-6-9(17)16(12)10(15-14-6)13-8-4-2-7(11)3-5-8/h2-5H,12H2,1H3,(H,13,15)
InChIKey
CRHBLCIHJHRXRQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Nc1nnc(c(=O)n1N)C
Isomeric Smiles
n1(c(nnc(c1=O)C)Nc1ccc(cc1)Cl)N
Calculated Properties
JChem
Acid pKa
19.705368
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.299155
LogD (pH = 7.4)
1.2993999
Log P
1.299403
Molar Refractivity
66.3127
Polarizability
24.114435
Polar Surface Area
83.08
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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