Molecule

ID:25399

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇NO₄
Molecular Mass
323.34258
Exact Mass
323.11575803
Charge
0
InChI
InChI=1S/C19H17NO4/c1-11-5-4-6-13-14(19(21)22)10-16(20-18(11)13)15-9-12(23-2)7-8-17(15)24-3/h4-10H,1-3H3,(H,21,22)
InChIKey
XCCHRNWMXOSELC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1c1cc(C(=O)O)c2c(n1)c(C)ccc2)OC
Isomeric Smiles
n1c(c2c(ccc(c2)OC)OC)cc(c2c1c(ccc2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5779014
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.101519
LogD (pH = 7.4)
0.6685128
Log P
4.019638
Molar Refractivity
89.9673
Polarizability
37.046543
Polar Surface Area
68.65
Rotatable Bonds
4
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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