Molecule

ID:57371

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₃F₃N₂O₄
Molecular Mass
390.3127296
Exact Mass
390.08274157
Charge
0
InChI
InChI=1S/C19H13F3N2O4/c1-27-17(25)12-4-2-3-11(9-12)15-8-7-14(28-15)6-5-13-10-16(19(20,21)22)24-18(26)23-13/h2-10H,1H3,(H,23,24,26)/b6-5+
InChIKey
TVAAUCZVFOFUCD-AATRIKPKSA-N
Canonic Smiles
COC(=O)c1cccc(c1)c1ccc(o1)/C=C/c1cc(nc(=O)[nH]1)C(F)(F)F
Isomeric Smiles
c1(cccc(c1)c1oc(cc1)/C=C/c1[nH]c(=O)nc(c1)C(F)(F)F)C(=O)OC
Calculated Properties
JChem
Acid pKa
7.383676
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5476077
LogD (pH = 7.4)
3.2919323
Log P
3.5526009
Molar Refractivity
95.9971
Polarizability
35.52949
Polar Surface Area
80.9
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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