Molecule

ID:39463

General Information
Structure
Molecular Formula
C₃₅H₄₂N₄O₇S
Molecular Mass
662.79558
Exact Mass
662.2774207
Charge
0
InChI
InChI=1S/C35H42N4O7S/c1-20-21(2)32(22(3)28-18-35(4,5)46-31(20)28)47(43,44)39-33(36)37-16-10-11-23(17-30(40)41)38-34(42)45-19-29-26-14-8-6-12-24(26)25-13-7-9-15-27(25)29/h6-9,12-15,23,29H,10-11,16-19H2,1-5H3,(H,38,42)(H,40,41)(H3,36,37,39)/t23-/m1/s1
InChIKey
SPUZTADXOCHTJW-HSZRJFAPSA-N
Canonic Smiles
OC(=O)C[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(O2)(C)C
Isomeric Smiles
C([C@@H](CCCNC(=N)NS(=O)(=O)c1c(c2c(c(c1C)C)OC(C2)(C)C)C)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
4.023249
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
4.364063
LogD (pH = 7.4)
2.8462226
Log P
4.571781
Molar Refractivity
189.7744
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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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