Molecule

ID:51920

General Information
Structure
Molecular Formula
C₂₃H₂₅NO₆
Molecular Mass
411.4477
Exact Mass
411.16818753
Charge
0
InChI
InChI=1S/C23H25NO6/c1-23(2,3)30-22(28)24-19(21(26)27)12-20(25)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,26,27)/t19-/m0/s1
InChIKey
NHLRMCFWGFPSLT-IBGZPJMESA-N
Canonic Smiles
O=C(C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1(c2c(c3c1cccc3)cccc2)COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7465029
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8494818
LogD (pH = 7.4)
0.31722263
Log P
3.603359
Molar Refractivity
109.1872
Polarizability
43.973774
Polar Surface Area
101.93
Rotatable Bonds
9
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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