Molecule

ID:2622

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₆
Molecular Mass
242.27976
Exact Mass
242.12799448
Charge
0
InChI
InChI=1S/C12H14N6/c13-10-9-11(18-12(14)17-10)15-6-8(16-9)7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H5,13,14,15,17,18)/t8-/m0/s1
InChIKey
VEKRIXRQADJFAG-QMMMGPOBSA-N
Canonic Smiles
Nc1nc(N)c2c(n1)NC[C@H](N2)c1ccccc1
Isomeric Smiles
n1c(N)nc(N)c2c1NC[C@H](N2)c1ccccc1
Calculated Properties
JChem
Acid pKa
19.302654
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.55730534
LogD (pH = 7.4)
0.6793022
Log P
0.81785613
Molar Refractivity
75.3975
Polarizability
25.63992
Polar Surface Area
101.88
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.56
LOG S
-2.89
Solubility (Water)
3.11e-01 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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