Molecule

ID:4488

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀FNO₃
Molecular Mass
271.2432032
Exact Mass
271.06447141
Charge
0
InChI
InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2
InChIKey
MQIMZDXIAHJKQP-UHFFFAOYSA-N
Canonic Smiles
C=Cc1cc(O)cc2c1oc(n2)c1ccc(c(c1)F)O
Isomeric Smiles
c1c(c2c(cc1O)nc(o2)c1ccc(c(c1)F)O)C=C
Calculated Properties
JChem
Acid pKa
7.5252767
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.6128473
LogD (pH = 7.4)
3.3622425
Log P
3.616909
Molar Refractivity
81.6892
Polarizability
28.470993
Polar Surface Area
66.49
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.28
LOG S
-3.42
Solubility (Water)
1.03e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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