Molecule

ID:132828

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₃NO₄
Molecular Mass
435.55522
Exact Mass
435.24095854
Charge
0
InChI
InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3
InChIKey
ACNHBCIZLNNLRS-UHFFFAOYSA-N
Canonic Smiles
O=C1C=C2C(OC1C(O)(C)C)CCC1(C2(O)CCC2C1(C)c1[nH]c3c(c1C2)cccc3)C
Isomeric Smiles
CC12CCC3C(=CC(=O)C(O3)C(C)(C)O)C1(CCC1C2(c2c(c3ccccc3[nH]2)C1)C)O
Calculated Properties
JChem
Acid pKa
13.558903
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.6230834
LogD (pH = 7.4)
3.6230829
Log P
3.6230834
Molar Refractivity
123.2165
Polarizability
49.2091
Polar Surface Area
82.55
Rotatable Bonds
1
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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