Molecule

ID:4155

General Information
Structure
Molecular Formula
C₂₁H₂₄FN₃O₅
Molecular Mass
417.4307632
Exact Mass
417.1699991
Charge
0
InChI
InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1
InChIKey
PGYOHIAQCFZQDK-AUUYWEPGSA-N
Canonic Smiles
CCOc1cc([C@H](C(=O)O)Nc2ccc(cc2)C(=N)N)c(c(c1)O[C@H]1COCC1)F
Isomeric Smiles
N=C(N)c1ccc(N[C@@H](C(=O)O)c2c(F)c(O[C@@H]3CCOC3)cc(OCC)c2)cc1
Calculated Properties
JChem
Acid pKa
3.7787123
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
0.21454158
LogD (pH = 7.4)
0.2212823
Log P
0.22133793
Molar Refractivity
119.8683
Polarizability
41.06607
Polar Surface Area
126.89
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.01
LOG S
-4.15
Solubility (Water)
2.96e-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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