Molecule

ID:68180

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₅
Molecular Mass
249.69948
Exact Mass
249.07812309
Charge
0
InChI
InChI=1S/C11H11N5.ClH/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;/h1-7H,(H4,12,13,14);1H/b16-15+;
InChIKey
QQBPIHBUCMDKFG-GEEYTBSJSA-N
Canonic Smiles
Nc1ccc(c(n1)N)/N=N/c1ccccc1.Cl
Isomeric Smiles
c1(c(ccc(n1)N)/N=N/c1ccccc1)N.Cl
Calculated Properties
JChem
LogD (pH = 7.4)
2.67
LogD (pH = 5.5)
2.04
Log P
2.69
Rotatable Bonds
2
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
6.06
Polar Surface Area
89.65
Polarizability
22.65
Molar Refractivity
68.25
LOG S
-3.12
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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