Molecule

ID:132129

General Information
Structure
MolImage
Molecular Formula
C₃₅H₃₄N₂O₇
Molecular Mass
594.65366
Exact Mass
594.23660144
Charge
0
InChI
InChI=1S/C35H34N2O7/c1-42-24-15-11-22(12-16-24)33(23-13-17-25(43-2)18-14-23)37-32(38)20-19-31(34(39)40)36-35(41)44-21-30-28-9-5-3-7-26(28)27-8-4-6-10-29(27)30/h3-18,30-31,33H,19-21H2,1-2H3,(H,36,41)(H,37,38)(H,39,40)/t31-/m0/s1
InChIKey
LATICJFEOIZOBM-HKBQPEDESA-N
Canonic Smiles
COc1ccc(cc1)C(c1ccc(cc1)OC)NC(=O)CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
COc1ccc(cc1)C(c1ccc(cc1)OC)NC(=O)CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Calculated Properties
JChem
Acid pKa
3.6084962
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
3.4150996
LogD (pH = 7.4)
1.96221
Log P
5.3022704
Molar Refractivity
163.9082
Polarizability
64.94457
Polar Surface Area
123.19
Rotatable Bonds
13
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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