Molecule

ID:115858

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₂
Molecular Mass
245.2771
Exact Mass
245.11642674
Charge
0
InChI
InChI=1S/C13H15N3O2/c1-17-11-4-2-9(3-5-11)6-12-15-13(18-16-12)10-7-14-8-10/h2-5,10,14H,6-8H2,1H3
InChIKey
CIFIKFKODFRUHQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Cc1noc(n1)C1CNC1
Isomeric Smiles
n1c(onc1Cc1ccc(cc1)OC)C1CNC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5858485
LogD (pH = 7.4)
-0.13100885
Log P
1.5913033
Molar Refractivity
67.8459
Polarizability
25.562744
Polar Surface Area
60.18
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation