Molecule

ID:43144

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O
Molecular Mass
214.26306
Exact Mass
214.11061308
Charge
0
InChI
InChI=1S/C13H14N2O/c14-8-7-13(16)11-3-5-12(6-4-11)15-9-1-2-10-15/h3-6H,1-2,7,9-10H2
InChIKey
MQEWNXVQQGJDKO-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1ccc(cc1)N1CCCC1
Isomeric Smiles
N1(c2ccc(C(=O)CC#N)cc2)CCCC1
Calculated Properties
JChem
Acid pKa
9.220846
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9908427
LogD (pH = 7.4)
1.988354
Log P
1.994912
Molar Refractivity
63.7538
Polarizability
23.519318
Polar Surface Area
44.1
Rotatable Bonds
3
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