Molecule

ID:994

General Information
Structure
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Molecular Formula
C₁₃H₁₁N₃
Molecular Mass
209.24654
Exact Mass
209.09529737
Charge
0
InChI
InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2
InChIKey
WDVSHHCDHLJJJR-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N
Isomeric Smiles
n1c2c(cc3c1cc(N)cc3)ccc(N)c2
Calculated Properties
JChem
LogD (pH = 7.4)
0.94
LogD (pH = 5.5)
0.18
Log P
1.85
Rotatable Bonds
0
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
8.32
Polar Surface Area
64.93
Polarizability
23.17
Molar Refractivity
65.46
LOG S
-3.45
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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