Molecule

ID:131192

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₇NO₄
Molecular Mass
451.59768
Exact Mass
451.27225867
Charge
0
InChI
InChI=1S/C28H37NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17-18,21-25,30-31,33H,3,9,15-16H2,1-2,4H3,(H,29,32)/b12-8-,14-13-/t17-,18+,21-,22-,23+,24-,25+,27+,28+/m0/s1
InChIKey
UKQNIEMKORIOQM-MRWBMVALSA-N
Canonic Smiles
C[C@H]1CC=C[C@H]2[C@H](O)C(=C)[C@H]([C@@H]3[C@@]2([C@@H](C=C[C@@](C1)(C)O)O)C(=O)N[C@H]3Cc1ccccc1)C
Isomeric Smiles
C[C@H]1CC=C[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](C=C[C@@](C1)(C)O)O)C(=O)N[C@H]3Cc1ccccc1)C)O
Calculated Properties
JChem
Acid pKa
13.708873
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
2.929523
LogD (pH = 7.4)
2.9295235
Log P
2.9295237
Molar Refractivity
131.8062
Polarizability
51.00005
Polar Surface Area
89.79
Rotatable Bonds
2
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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