Molecule

ID:27228

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇N₃O
Molecular Mass
291.34708
Exact Mass
291.13716218
Charge
0
InChI
InChI=1S/C18H17N3O/c1-11-7-8-13(9-12(11)2)17-10-15(18(22)21-19)14-5-3-4-6-16(14)20-17/h3-10H,19H2,1-2H3,(H,21,22)
InChIKey
OCIGMDQURXXBDW-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(nc2c1cccc2)c1ccc(c(c1)C)C
Isomeric Smiles
c1(cc(nc2c1cccc2)c1cc(c(cc1)C)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.738976
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7440412
LogD (pH = 7.4)
3.7449718
Log P
3.7449834
Molar Refractivity
88.3884
Polarizability
35.79193
Polar Surface Area
68.01
Rotatable Bonds
2
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