Molecule

ID:39461

General Information
Structure
Molecular Formula
C₂₇H₃₄N₂O₆
Molecular Mass
482.56866
Exact Mass
482.24168682
Charge
0
InChI
InChI=1S/C27H34N2O6/c1-27(2,3)35-25(32)28-15-9-8-10-18(16-24(30)31)29-26(33)34-17-23-21-13-6-4-11-19(21)20-12-5-7-14-22(20)23/h4-7,11-14,18,23H,8-10,15-17H2,1-3H3,(H,28,32)(H,29,33)(H,30,31)/t18-/m0/s1
InChIKey
SDBUQLGECIYUDT-SFHVURJKSA-N
Canonic Smiles
OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCCCNC(=O)OC(C)(C)C
Isomeric Smiles
N(CCCC[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.15606
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.1299822
LogD (pH = 7.4)
1.4274704
Log P
4.4903374
Molar Refractivity
131.3866
Polarizability
52.473457
Polar Surface Area
113.96
Rotatable Bonds
13
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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