Molecule

ID:5791

General Information
Structure
Molecular Formula
C₂₂H₂₁F₃N₄O₂S
Molecular Mass
462.4879496
Exact Mass
462.13373159
Charge
0
InChI
InChI=1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/t15-,20+/m1/s1
InChIKey
GOBIXGZJSMAOFV-QRWLVFNGSA-N
Canonic Smiles
N[C@H]1CN(CC[C@@H]1c1cc(F)c(cc1F)F)c1ncnc(c1)c1cccc(c1)S(=O)(=O)C
Isomeric Smiles
c1(cccc(c2cc(N3C[C@@H]([C@H](CC3)c3c(F)cc(F)c(F)c3)N)ncn2)c1)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
19.688145
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.18162447
LogD (pH = 7.4)
1.1795539
Log P
3.2210844
Molar Refractivity
116.609
Polarizability
45.17063
Polar Surface Area
89.18
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.52
LOG S
-4.59
Solubility (Water)
1.19e-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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