Molecule

ID:39395

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₁NO₄S
Molecular Mass
407.48214
Exact Mass
407.11912916
Charge
0
InChI
InChI=1S/C23H21NO4S/c25-22(26)13-15(12-16-6-5-11-29-16)24-23(27)28-14-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-11,15,21H,12-14H2,(H,24,27)(H,25,26)/t15-/m1/s1
InChIKey
BESSJJJDKGERSD-OAHLLOKOSA-N
Canonic Smiles
O=C(N[C@H](Cc1cccs1)CC(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(C[C@H](CC(=O)O)NC(=O)OCC2c3c(c4c2cccc4)cccc3)cccs1
Calculated Properties
JChem
Acid pKa
4.6914887
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.8289247
LogD (pH = 7.4)
2.0510724
Log P
4.6993484
Molar Refractivity
110.8207
Polarizability
44.079365
Polar Surface Area
75.63
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