Molecule

ID:39435

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₃NO₄S
Molecular Mass
457.54082
Exact Mass
457.13477922
Charge
0
InChI
InChI=1S/C27H23NO4S/c29-26(30)14-18(13-17-16-33-25-12-6-5-7-19(17)25)28-27(31)32-15-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-12,16,18,24H,13-15H2,(H,28,31)(H,29,30)/t18-/m0/s1
InChIKey
AOUNLYYDVNQRKT-SFHVURJKSA-N
Canonic Smiles
O=C(N[C@@H](Cc1csc2c1cccc2)CC(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(cs2)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.8841496
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.9529843
LogD (pH = 7.4)
3.1854916
Log P
5.662492
Molar Refractivity
127.1605
Polarizability
51.610798
Polar Surface Area
75.63
Rotatable Bonds
8
Lipinski's Rule of Five
false
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