Molecule

ID:21218

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₃NO₆
Molecular Mass
337.36762
Exact Mass
337.15253746
Charge
0
InChI
InChI=1S/C17H23NO6/c1-17(2,3)24-16(21)18-10-13(9-14(18)15(19)20)23-12-7-5-6-11(8-12)22-4/h5-8,13-14H,9-10H2,1-4H3,(H,19,20)/t13-,14-/m0/s1
InChIKey
FIYWVPQTJYGBCK-KBPBESRZSA-N
Canonic Smiles
COc1cccc(c1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
3.5004568
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.223599
LogD (pH = 7.4)
-1.1604146
Log P
2.2148345
Molar Refractivity
85.1004
Polarizability
33.70519
Polar Surface Area
85.3
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