Molecule

ID:6011

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₈FN₃O₅
Molecular Mass
423.3938232
Exact Mass
423.12304891
Charge
0
InChI
InChI=1S/C22H18FN3O5/c1-2-29-13-26-20(19(21(28)31-26)14-7-9-15(23)10-8-14)16-11-12-24-22(25-16)30-18-6-4-3-5-17(18)27/h3-12,27H,2,13H2,1H3
InChIKey
ZSOXFJURLPCSOO-UHFFFAOYSA-N
Canonic Smiles
CCOCn1oc(=O)c(c1c1ccnc(n1)Oc1ccccc1O)c1ccc(cc1)F
Isomeric Smiles
c1(n(oc(=O)c1c1ccc(cc1)F)COCC)c1ccnc(n1)Oc1ccccc1O
Calculated Properties
JChem
Acid pKa
8.2137165
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.7300677
LogD (pH = 7.4)
3.6693356
Log P
3.7309008
Molar Refractivity
109.3868
Polarizability
41.61155
Polar Surface Area
94.01
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.98
LOG S
-3.85
Solubility (Water)
5.99e-02 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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