Molecule
ID:80426
General Information
Molecular Formula
C₉H₇NO
Molecular Mass
145.15798
Exact Mass
145.05276385
Charge
0
InChI
InChI=1S/C9H7NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,10,11)
InChIKey
HJZZEVFDPBDIDQ-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C#Cc1ccccc1
Isomeric Smiles
O=C(C#Cc1ccccc1)N
Calculated Properties
JChem
Acid pKa
14.582745
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.3452612
LogD (pH = 7.4)
1.3452612
Log P
1.3452612
Molar Refractivity
40.2705
Polarizability
15.950952
Polar Surface Area
43.09
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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
Loading...
Bioactivity
Loading...