Molecule

ID:114603

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₅
Molecular Mass
249.69948
Exact Mass
249.07812309
Charge
0
InChI
InChI=1S/C11H12ClN5/c1-7-5-9(13-2)16-11(15-7)17-10-6-8(12)3-4-14-10/h3-6H,1-2H3,(H2,13,14,15,16,17)
InChIKey
SCUOUSBRCNBNQV-UHFFFAOYSA-N
Canonic Smiles
CNc1nc(nc(c1)C)Nc1nccc(c1)Cl
Isomeric Smiles
c1(nc(cc(n1)C)NC)Nc1cc(ccn1)Cl
Calculated Properties
JChem
Acid pKa
9.904093
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.3922102
LogD (pH = 7.4)
2.300907
Log P
2.3478827
Molar Refractivity
69.2147
Polarizability
25.011211
Polar Surface Area
62.73
Rotatable Bonds
3
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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