Molecule

ID:4577

General Information
Structure
Molecular Formula
C₁₆H₁₅N₃
Molecular Mass
249.3104
Exact Mass
249.1265975
Charge
0
InChI
InChI=1S/C16H15N3/c1-10-3-2-4-11(7-10)15-9-13-8-12(16(17)18)5-6-14(13)19-15/h2-9,19H,1H3,(H3,17,18)
InChIKey
KJUSXMYSVXZFDJ-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)c1cc2c([nH]1)ccc(c2)C(=N)N
Isomeric Smiles
c12c([nH]c(c1)c1cccc(c1)C)ccc(c2)C(=N)N
Calculated Properties
JChem
Acid pKa
14.948549
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
0.657883
LogD (pH = 7.4)
0.6746185
Log P
3.0731242
Molar Refractivity
88.8719
Polarizability
32.11449
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)
5.86e-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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