Molecule

ID:25366

General Information
Structure
Molecular Formula
C₁₉H₁₇NO₃
Molecular Mass
307.34318
Exact Mass
307.12084341
Charge
0
InChI
InChI=1S/C19H17NO3/c1-3-23-18-7-5-4-6-13(18)17-11-15(19(21)22)14-10-12(2)8-9-16(14)20-17/h4-11H,3H2,1-2H3,(H,21,22)
InChIKey
IGCJSVUVADETMP-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1c1nc2ccc(cc2c(c1)C(=O)O)C
Isomeric Smiles
c1(nc2c(c(c1)C(=O)O)cc(cc2)C)c1c(OCC)cccc1
Calculated Properties
JChem
Lipinski's Rule of Five
true
Acid pKa
3.575405
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6126137
LogD (pH = 7.4)
1.1818168
Log P
4.534117
Molar Refractivity
88.2527
Polarizability
36.404396
Polar Surface Area
59.42
Rotatable Bonds
4
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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