Molecule

ID:129450

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄FN₃O₂S
Molecular Mass
401.4975632
Exact Mass
401.15732624
Charge
0
InChI
InChI=1S/C21H24FN3O2S/c1-14-18(20(27)25-12-13-28-21(25)23-14)8-11-24-9-6-16(7-10-24)19(26)15-2-4-17(22)5-3-15/h2-5,16H,6-13H2,1H3
InChIKey
RBGAHDDQSRBDOG-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)C(=O)C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCS2
Isomeric Smiles
Cc1c(c(=O)n2CCSc2n1)CCN1CCC(CC1)C(=O)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
16.567078
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.4867704
LogD (pH = 7.4)
2.2494605
Log P
2.941614
Molar Refractivity
111.248
Polarizability
41.8007
Polar Surface Area
52.98
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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