Molecule

ID:6066

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅N₅
Molecular Mass
301.3452
Exact Mass
301.13274551
Charge
0
InChI
InChI=1S/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)
InChIKey
JYCUVOXSZBECAY-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]nc(c1)Nc1nc(nc2c1cccc2)c1ccccc1
Isomeric Smiles
c1ccccc1c1nc(c2c(n1)cccc2)Nc1cc(C)[nH]n1
Calculated Properties
JChem
LogD (pH = 7.4)
4.80
LogD (pH = 5.5)
4.80
Log P
4.80
Rotatable Bonds
3
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.38
Polar Surface Area
66.49
Polarizability
33.58
Molar Refractivity
102.16
LOG S
-5.98
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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