Molecule

ID:131298

General Information
Structure
MolImage
Molecular Formula
C₃₇H₃₅N₃O₇
Molecular Mass
633.6897
Exact Mass
633.24750048
Charge
0
InChI
InChI=1S/C37H35N3O7/c1-44-29-17-13-27(14-18-29)37(26-11-7-4-8-12-26,28-15-19-30(45-2)20-16-28)46-24-32-31(41)23-34(47-32)40-22-21-33(39-36(40)43)38-35(42)25-9-5-3-6-10-25/h3-22,31-32,34,41H,23-24H2,1-2H3,(H,38,39,42,43)/t31-,32+,34+/m0/s1
InChIKey
MYSNCIZBPUPZMQ-VOTWKOMSSA-N
Canonic Smiles
COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(nc1=O)NC(=O)c1ccccc1
Isomeric Smiles
COc1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)OC)OC[C@@H]1[C@H](C[C@@H](O1)n1ccc(nc1=O)NC(=O)c1ccccc1)O
Calculated Properties
JChem
Acid pKa
12.903136
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
5.373476
LogD (pH = 7.4)
5.3734746
Log P
5.373476
Molar Refractivity
175.8762
Polarizability
67.621796
Polar Surface Area
118.92
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
No Data Available
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Molecule Details
References
Bioactivity
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