Molecule
ID:39101
General Information
Molecular Formula
C₂₆H₂₅NO₅
Molecular Mass
431.4804
Exact Mass
431.17327291
Charge
0
InChI
InChI=1S/C26H25NO5/c1-15-11-17(28)12-16(2)22(15)13-24(25(29)30)27-26(31)32-14-23-20-9-5-3-7-18(20)19-8-4-6-10-21(19)23/h3-12,23-24,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/t24-/m0/s1
InChIKey
RHSSAHKTHNKPGU-DEOSSOPVSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)Cc1c(C)cc(cc1C)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(cc(c(c(c1)C)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C)O
Calculated Properties
JChem
Acid pKa
3.7878244
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.710941
LogD (pH = 7.4)
2.1550584
Log P
5.424921
Molar Refractivity
121.2594
Polarizability
47.72273
Polar Surface Area
95.86
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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