Molecule

ID:12230

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O
Molecular Mass
198.2206
Exact Mass
198.07931295
Charge
0
InChI
InChI=1S/C12H10N2O/c15-12(10-4-2-1-3-5-10)8-11-9-13-6-7-14-11/h1-7,9H,8H2
InChIKey
WUYTZBFFXRNJSB-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)Cc1cnccn1
Isomeric Smiles
C(=O)(Cc1cnccn1)c1ccccc1
Calculated Properties
JChem
Acid pKa
10.624846
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3157316
LogD (pH = 7.4)
1.3154799
Log P
1.3157387
Molar Refractivity
56.4969
Polarizability
21.861244
Polar Surface Area
42.85
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