Molecule

ID:41310

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9/h3-8H,1-2H3/b7-5+
InChIKey
MZLRFUCMBQWLNV-FNORWQNLSA-N
Canonic Smiles
CN(/C=C/C(=O)c1cccnc1)C
Isomeric Smiles
C(=C\N(C)C)/C(=O)c1cnccc1
Calculated Properties
JChem
Acid pKa
16.853123
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.6505209
LogD (pH = 7.4)
0.6574595
Log P
0.65754884
Molar Refractivity
52.6561
Polarizability
19.582888
Polar Surface Area
33.2
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