Molecule

ID:66321

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉NO₃
Molecular Mass
261.31626
Exact Mass
261.13649347
Charge
0
InChI
InChI=1S/C15H19NO3/c1-10-5-6-12-11(9-17)8-16(13(12)7-10)14(18)19-15(2,3)4/h5-8,17H,9H2,1-4H3
InChIKey
YCSDACNYFYHMLH-UHFFFAOYSA-N
Canonic Smiles
OCc1cn(c2c1ccc(c2)C)C(=O)OC(C)(C)C
Isomeric Smiles
n1(cc(c2ccc(cc12)C)CO)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
14.941201
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8111393
LogD (pH = 7.4)
2.8111393
Log P
2.8111393
Molar Refractivity
73.7011
Polarizability
29.705374
Polar Surface Area
51.46
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