Molecule

ID:4581

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁NO₃
Molecular Mass
265.26344
Exact Mass
265.07389322
Charge
0
InChI
InChI=1S/C16H11NO3/c17-6-5-11-7-14(19)8-12-9-15(20-16(11)12)10-1-3-13(18)4-2-10/h1-4,7-9,18-19H,5H2
InChIKey
ZKJVCUXZMYKTLT-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(O)cc2c1oc(c2)c1ccc(cc1)O
Isomeric Smiles
c1c(c2c(cc1O)cc(o2)c1ccc(cc1)O)CC#N
Calculated Properties
JChem
Acid pKa
8.750551
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.78792
LogD (pH = 7.4)
2.7691905
Log P
2.7881622
Molar Refractivity
74.1615
Polarizability
30.407974
Polar Surface Area
77.39
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.52
LOG S
-3.04
Solubility (Water)
2.42e-01 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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