Molecule

ID:4850

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉NO₃
Molecular Mass
251.23686
Exact Mass
251.05824315
Charge
0
InChI
InChI=1S/C15H9NO3/c16-8-11-6-13(18)5-10-7-14(19-15(10)11)9-1-3-12(17)4-2-9/h1-7,17-18H
InChIKey
GGEKOZPXKBYLNK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(O)cc2c1oc(c2)c1ccc(cc1)O
Isomeric Smiles
c1(ccc(cc1)c1cc2c(o1)c(cc(c2)O)C#N)O
Calculated Properties
JChem
Acid pKa
7.9025927
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.946857
LogD (pH = 7.4)
2.8275454
Log P
2.9485612
Molar Refractivity
69.5962
Polarizability
28.725183
Polar Surface Area
77.39
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.01
LOG S
-2.98
Solubility (Water)
2.63e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation