Molecule

ID:38409

General Information
Structure
MolImage
Molecular Formula
C₃₅H₄₂N₄O₇S
Molecular Mass
662.79558
Exact Mass
662.2774207
Charge
0
InChI
InChI=1S/C35H42N4O7S/c1-20-21(2)31(22(3)27-18-35(4,5)46-30(20)27)47(43,44)39-33(36)37-17-11-10-16-29(32(40)41)38-34(42)45-19-28-25-14-8-6-12-23(25)24-13-7-9-15-26(24)28/h6-9,12-15,28-29H,10-11,16-19H2,1-5H3,(H,38,42)(H,40,41)(H3,36,37,39)/t29-/m0/s1
InChIKey
DOGZBRBJANHMLA-LJAQVGFWSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CCCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(O2)(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
N(C(=N)NCCCC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)S(=O)(=O)c1c(c(c2c(c1C)CC(O2)(C)C)C)C
Calculated Properties
JChem
Acid pKa
3.6192462
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
4.4742293
LogD (pH = 7.4)
3.041208
Log P
4.746849
Molar Refractivity
189.7511
Polarizability
70.63695
Polar Surface Area
166.91
Rotatable Bonds
11
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