Molecule

ID:5698

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃
Molecular Mass
201.2676
Exact Mass
201.1265975
Charge
0
InChI
InChI=1S/C12H15N3/c1-9-12(8-14-15-9)11-4-2-10(3-5-11)6-7-13/h2-5,8H,6-7,13H2,1H3,(H,14,15)
InChIKey
ILTOXASLQDKYJW-UHFFFAOYSA-N
Canonic Smiles
NCCc1ccc(cc1)c1c[nH]nc1C
Isomeric Smiles
Cc1n[nH]cc1c1ccc(CCN)cc1
Calculated Properties
JChem
Acid pKa
15.43793
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.5389746
LogD (pH = 7.4)
-0.8159247
Log P
1.4704549
Molar Refractivity
62.7015
Polarizability
25.050524
Polar Surface Area
54.7
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.88
LOG S
-2.08
Solubility (Water)
1.66e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation