Molecule

ID:4887

General Information
Structure
Molecular Formula
C₁₇H₁₁NO₃
Molecular Mass
277.27414
Exact Mass
277.07389322
Charge
0
InChI
InChI=1S/C17H11NO3/c19-13-4-3-10-7-12(2-1-11(10)8-13)17-15-6-5-14(20)9-16(15)21-18-17/h1-9,19-20H
InChIKey
LCGSYJVWLGYWTD-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)ccc(c2)c1noc2c1ccc(c2)O
Isomeric Smiles
c1(cc2c(cc1)cc(cc2)O)c1c2c(on1)cc(cc2)O
Calculated Properties
JChem
Acid pKa
8.898275
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7719183
LogD (pH = 7.4)
3.7585607
Log P
3.772091
Molar Refractivity
79.0039
Polarizability
33.60474
Polar Surface Area
66.49
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.08
LOG S
-3.6
Solubility (Water)
6.89e-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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