Molecule

ID:21234

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₇NO₆
Molecular Mass
413.46358
Exact Mass
413.18383759
Charge
0
InChI
InChI=1S/C23H27NO6/c1-23(2,3)30-22(27)24-14-19(13-20(24)21(25)26)29-18-11-9-17(10-12-18)28-15-16-7-5-4-6-8-16/h4-12,19-20H,13-15H2,1-3H3,(H,25,26)/t19-,20-/m0/s1
InChIKey
XWJPHAPIBLOONE-PMACEKPBSA-N
Canonic Smiles
O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1)OCc1ccccc1)OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1ccc(OCc2ccccc2)cc1
Calculated Properties
JChem
Acid pKa
3.5198865
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.9667598
LogD (pH = 7.4)
0.5699569
Log P
3.9393075
Molar Refractivity
109.713
Polarizability
43.23647
Polar Surface Area
85.3
Rotatable Bonds
8
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