Molecule

ID:39557

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)28-16-10-9-15-23(24(30)31)29(4)26(33)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
JMBKBGOKNZZJQA-QHCPKHFHSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCCCC[C@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)C(=O)O
Isomeric Smiles
C(CCC[C@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.6937594
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.8243542
LogD (pH = 7.4)
1.321213
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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