Molecule

ID:14254

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁NO₃
Molecular Mass
275.34284
Exact Mass
275.15214354
Charge
0
InChI
InChI=1S/C16H21NO3/c18-14(8-9-15(19)20)17-12-16(10-4-5-11-16)13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,17,18)(H,19,20)
InChIKey
ASDYKWHZTDSYNG-UHFFFAOYSA-N
Canonic Smiles
O=C(CCC(=O)O)NCC1(CCCC1)c1ccccc1
Isomeric Smiles
C1(c2ccccc2)(CNC(=O)CCC(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
4.493633
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1538829
LogD (pH = 7.4)
-0.61435497
Log P
2.19977
Molar Refractivity
75.893
Polarizability
29.73621
Polar Surface Area
66.4
Rotatable Bonds
6
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