Molecule

ID:63676

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₄N₂O₄
Molecular Mass
440.49046
Exact Mass
440.17360726
Charge
0
InChI
InChI=1S/C27H24N2O4/c1-32-26-16-19(10-14-24(26)30)8-12-21-18-23(29(28-21)22-6-4-3-5-7-22)13-9-20-11-15-25(31)27(17-20)33-2/h3-18,30-31H,1-2H3/b12-8+,13-9+
InChIKey
QUOCIDQIFWYHLB-QHKWOANTSA-N
Canonic Smiles
COc1cc(/C=C/c2cc(n(n2)c2ccccc2)/C=C/c2ccc(c(c2)OC)O)ccc1O
Isomeric Smiles
C(=C\c1nn(c2ccccc2)c(/C=C/c2ccc(c(c2)OC)O)c1)/c1ccc(c(c1)OC)O
Calculated Properties
JChem
Acid pKa
9.636128
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
5.9698224
LogD (pH = 7.4)
5.967433
Log P
5.9699354
Molar Refractivity
131.6479
Polarizability
50.03424
Polar Surface Area
76.74
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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