Molecule

ID:4858

General Information
Structure
Molecular Formula
C₁₅H₁₅N₃
Molecular Mass
237.2997
Exact Mass
237.1265975
Charge
0
InChI
InChI=1S/C15H15N3/c16-15-3-1-2-13(18-15)7-5-11-4-6-12-8-9-17-14(12)10-11/h1-4,6,8-10,17H,5,7H2,(H2,16,18)
InChIKey
OSHSZKRWKLQZBV-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(n1)CCc1ccc2c(c1)[nH]cc2
Isomeric Smiles
Nc1cccc(CCc2ccc3cc[nH]c3c2)n1
Calculated Properties
JChem
Acid pKa
16.5786
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.4112742
LogD (pH = 7.4)
2.7455993
Log P
3.0301456
Molar Refractivity
73.9159
Polarizability
28.966757
Polar Surface Area
54.7
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.21
LOG S
-4.12
Solubility (Water)
1.82e-02 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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