Molecule

ID:4817

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₆
Molecular Mass
252.27458
Exact Mass
252.11234441
Charge
0
InChI
InChI=1S/C13H12N6/c1-2-12-10(8-16-19(12)15-6-1)11-5-7-14-13(18-11)17-9-3-4-9/h1-2,5-9H,3-4H2,(H,14,17,18)
InChIKey
CAGHIASAHLPQMS-UHFFFAOYSA-N
Canonic Smiles
c1nc(NC2CC2)nc(c1)c1cnn2c1cccn2
Isomeric Smiles
n1cc(c2cccnn12)c1ccnc(n1)NC1CC1
Calculated Properties
JChem
Acid pKa
15.099047
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.4526633
LogD (pH = 7.4)
1.4541578
Log P
1.4541769
Molar Refractivity
83.686
Polarizability
28.170446
Polar Surface Area
68.0
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.87
LOG S
-3.8
Solubility (Water)
4.02e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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