Molecule

ID:90721

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c1-13-10-4-2-9(3-5-10)8-12-7-6-11/h2-5,12H,7-8H2,1H3
InChIKey
YLTXKLKHLKFNLB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNCC#N
Isomeric Smiles
N(Cc1ccc(cc1)OC)CC#N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.76782876
LogD (pH = 7.4)
0.9077452
Log P
0.90985554
Molar Refractivity
50.8331
Polarizability
19.734188
Polar Surface Area
45.05
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