Molecule

ID:4572

General Information
Structure
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)15-8-11-6-7-12(16(17)18)9-14(11)19-15/h2-9,19H,1H3,(H3,17,18)
InChIKey
ZRYXDGAKQGRHFG-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1c1cc2c([nH]1)cc(cc2)C(=N)N
Isomeric Smiles
c1c(C(=N)N)cc2c(c1)cc(c1ccccc1C)[nH]2
Calculated Properties
JChem
Acid pKa
14.549106
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
0.6579071
LogD (pH = 7.4)
0.67645967
Log P
3.0731242
Molar Refractivity
88.8719
Polarizability
32.115284
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)
5.84e-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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