Molecule

ID:25401

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇NO₃
Molecular Mass
307.34318
Exact Mass
307.12084341
Charge
0
InChI
InChI=1S/C19H17NO3/c1-3-23-14-8-5-7-13(10-14)17-11-16(19(21)22)15-9-4-6-12(2)18(15)20-17/h4-11H,3H2,1-2H3,(H,21,22)
InChIKey
PBBWHAXIWWWXIL-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)ccc2
Isomeric Smiles
n1c2c(c(cc1c1cc(OCC)ccc1)C(=O)O)cccc2C
Calculated Properties
JChem
Acid pKa
3.585598
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.617278
LogD (pH = 7.4)
1.1834648
Log P
4.534117
Molar Refractivity
88.2527
Polarizability
36.401917
Polar Surface Area
59.42
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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