Molecule

ID:4530

General Information
Structure
Molecular Formula
C₁₇H₁₀FNO₂
Molecular Mass
279.2652032
Exact Mass
279.06955679
Charge
0
InChI
InChI=1S/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H
InChIKey
NSSOSHDCWCMNDM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(cc2c1cc(O)cc2)c1ccc(c(c1)F)O
Isomeric Smiles
c1(c(cc(cc1)c1cc2c(c(c1)C#N)cc(cc2)O)F)O
Calculated Properties
JChem
Acid pKa
7.92819
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.0000086
LogD (pH = 7.4)
3.8844652
Log P
4.0016155
Molar Refractivity
77.5442
Polarizability
31.484093
Polar Surface Area
64.25
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.24
LOG S
-4.71
Solubility (Water)
5.47e-03 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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