Molecule

ID:4723

General Information
Structure
Molecular Formula
C₂₁H₂₁F₄NO₄
Molecular Mass
427.3893528
Exact Mass
427.14067104
Charge
0
InChI
InChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1
InChIKey
BDLLIPYDNFENMY-ZDUSSCGKSA-N
Canonic Smiles
CC[C@H](C(=O)O)Cc1ccc(c(c1)CNC(=O)c1ccc(cc1F)C(F)(F)F)OC
Isomeric Smiles
OC(=O)[C@@H](CC)Cc1cc(c(cc1)OC)CNC(=O)c1c(cc(cc1)C(F)(F)F)F
Calculated Properties
JChem
Acid pKa
4.0762134
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.2683237
LogD (pH = 7.4)
1.5910404
Log P
4.7047863
Molar Refractivity
102.3831
Polarizability
37.752403
Polar Surface Area
75.63
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.93
LOG S
-5.3
Solubility (Water)
2.13e-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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