Molecule

ID:6063

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₆N₆
Molecular Mass
352.39194
Exact Mass
352.14364454
Charge
0
InChI
InChI=1S/C21H16N6/c1-13-5-4-8-19(23-13)21-25-18-7-3-2-6-16(18)20(26-21)24-15-9-10-17-14(11-15)12-22-27-17/h2-12H,1H3,(H,22,27)(H,24,25,26)
InChIKey
HNHRWNUXTCATSG-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(n1)c1nc(Nc2ccc3c(c2)cn[nH]3)c2c(n1)cccc2
Isomeric Smiles
Cc1cccc(n1)c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1
Calculated Properties
JChem
Acid pKa
14.102167
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.46718
LogD (pH = 7.4)
4.4683414
Log P
4.468356
Molar Refractivity
115.089
Polarizability
42.347534
Polar Surface Area
79.38
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.29
LOG S
-4.71
Solubility (Water)
6.90e-03 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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