Molecule

ID:16979

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H,6,10H2
InChIKey
QFBMJBDECSEYCZ-UHFFFAOYSA-N
Canonic Smiles
NCc1onc(n1)c1ccccc1
Isomeric Smiles
c1(c2ccccc2)nc(on1)CN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.16377056
LogD (pH = 7.4)
1.2673136
Log P
1.447486
Molar Refractivity
59.8856
Polarizability
19.077978
Polar Surface Area
64.94
Rotatable Bonds
2
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