Molecule

ID:4662

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁NO₃
Molecular Mass
277.27414
Exact Mass
277.07389322
Charge
0
InChI
InChI=1S/C17H11NO3/c19-10-7-8-14-16(9-10)21-17(18-14)13-5-1-4-12-11(13)3-2-6-15(12)20/h1-9,19-20H
InChIKey
JHOZVRGNIYFYHE-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)oc(n2)c1cccc2c1cccc2O
Isomeric Smiles
c1(cc2c(cc1)nc(o2)c1c2c(ccc1)c(ccc2)O)O
Calculated Properties
JChem
Acid pKa
8.838749
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7267814
LogD (pH = 7.4)
3.7114646
Log P
3.7269819
Molar Refractivity
88.2367
Polarizability
32.891685
Polar Surface Area
66.49
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.87
LOG S
-3.53
Solubility (Water)
8.21e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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