Molecule

ID:2373

General Information
Structure
Molecular Formula
C₁₃H₁₃N₃O
Molecular Mass
227.26182
Exact Mass
227.10586205
Charge
0
InChI
InChI=1S/C13H13N3O/c17-13(10-4-2-1-3-5-10)14-12-8-11(15-16-12)9-6-7-9/h1-5,8-9H,6-7H2,(H2,14,15,16,17)
InChIKey
LUCORKWTQSQFFU-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)Nc1[nH]nc(c1)C1CC1
Isomeric Smiles
c1(C2CC2)cc([nH]n1)NC(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.6459465
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.369281
LogD (pH = 7.4)
2.3697424
Log P
2.369772
Molar Refractivity
66.5229
Polarizability
24.460295
Polar Surface Area
57.78
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.59
LOG S
-3.14
Solubility (Water)
1.66e-01 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