Molecule

ID:79864

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₄N₂O₆
Molecular Mass
482.56866
Exact Mass
482.24168682
Charge
0
InChI
InChI=1S/C27H34N2O6/c1-27(2,3)35-26(33)29(4)16-10-9-15-23(24(30)31)28-25(32)34-17-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h5-8,11-14,22-23H,9-10,15-17H2,1-4H3,(H,28,32)(H,30,31)/t23-/m0/s1
InChIKey
JHMSFOFHTAYQLS-QHCPKHFHSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CCCCN(C(=O)OC(C)(C)C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
OC(=O)[C@H](CCCCN(C(=O)OC(C)(C)C)C)NC(=O)OCC1c2c(cccc2)c2c1cccc2
Calculated Properties
JChem
Acid pKa
3.6968842
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.8273728
LogD (pH = 7.4)
1.3224638
Log P
4.62919
Molar Refractivity
131.659
Polarizability
52.473457
Polar Surface Area
105.17
Rotatable Bonds
12
Lipinski's Rule of Five
true
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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