Molecule

ID:42624

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₃
Molecular Mass
245.2738
Exact Mass
245.10519335
Charge
0
InChI
InChI=1S/C14H15NO3/c1-14(2,3)18-13(17)15-8-10(9-16)11-6-4-5-7-12(11)15/h4-9H,1-3H3
InChIKey
GDYHUGFAKMUUQL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(c2c1cccc2)C(=O)OC(C)(C)C
Isomeric Smiles
n1(C(=O)OC(C)(C)C)cc(c2c1cccc2)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.77757
LogD (pH = 7.4)
2.77757
Log P
2.77757
Molar Refractivity
68.428
Polarizability
27.385778
Polar Surface Area
48.3
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