Molecule

ID:4647

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅ClFN₃O₃S
Molecular Mass
453.9579032
Exact Mass
453.12891858
Charge
0
InChI
InChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1
InChIKey
XCCSSVMRGIQMGF-LPHOPBHVSA-N
Canonic Smiles
N[C@H](C(=C1CCCC1)F)[C@@H](c1onc(n1)c1ccc(cc1Cl)S(=O)(=O)C)CC1CC1
Isomeric Smiles
[C@@H]([C@@H](C(=C1CCCC1)F)N)(CC1CC1)c1nc(no1)c1ccc(cc1Cl)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
19.654661
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.609259
LogD (pH = 7.4)
3.2537012
Log P
3.6384816
Molar Refractivity
126.2323
Polarizability
45.19813
Polar Surface Area
99.08
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.65
LOG S
-4.24
Solubility (Water)
2.62e-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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