Molecule

ID:5811

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃
Molecular Mass
249.3104
Exact Mass
249.1265975
Charge
0
InChI
InChI=1S/C16H15N3/c1-10-4-2-3-5-13(10)15-9-12-8-11(16(17)18)6-7-14(12)19-15/h2-9,19H,1H3,(H3,17,18)
InChIKey
YOZKTHGEOJHIDP-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1c1cc2c([nH]1)ccc(c2)C(=N)N
Isomeric Smiles
c12c([nH]c(c1)c1ccccc1C)ccc(c2)C(=N)N
Calculated Properties
JChem
Acid pKa
14.961771
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
0.657883
LogD (pH = 7.4)
0.67462057
Log P
3.0731242
Molar Refractivity
88.8719
Polarizability
32.11428
Polar Surface Area
65.66
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.84
LOG S
-4.63
Solubility (Water)
5.87e-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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