Molecule

ID:83444

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO
Molecular Mass
159.18456
Exact Mass
159.06841391
Charge
0
InChI
InChI=1S/C10H9NO/c1-10(9(7-11)12-10)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKey
QCAMDQRKWIVWKA-UHFFFAOYSA-N
Canonic Smiles
N#CC1OC1(C)c1ccccc1
Isomeric Smiles
O1C(c2ccccc2)(C1C#N)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7657298
LogD (pH = 7.4)
1.7657298
Log P
1.7657298
Molar Refractivity
44.7737
Polarizability
17.491308
Polar Surface Area
36.32
Rotatable Bonds
1
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