Molecule

ID:119995

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c1-3-9(2)12(14(17)18)15-8-10-6-4-5-7-11(10)13(15)16/h4-7,9,12H,3,8H2,1-2H3,(H,17,18)/t9-,12+/m1/s1
InChIKey
SDNDNHOVHJTJPB-SKDRFNHKSA-N
Canonic Smiles
CC[C@H]([C@H](N1Cc2c(C1=O)cccc2)C(=O)O)C
Isomeric Smiles
N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)O)[C@@H](CC)C
Calculated Properties
JChem
Acid pKa
3.7950263
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.69426274
LogD (pH = 7.4)
-0.86338943
Log P
2.401277
Molar Refractivity
67.6595
Polarizability
25.844564
Polar Surface Area
57.61
Rotatable Bonds
4
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