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Chemical ID: 7261039
Chemical ID:
7261039
Name [?]:
N-(3,4-difluorophenyl)-4-oxo-2-thia-5-azabicyclo[4.4.0]deca-6,8,10-triene-8-carboxamide
SMILES [?]:
c1cc2c(cc1C(=O)Nc3ccc(c(c3)F)F)NC(=O)CS2
InChi [?]:
InChI=1/C15H10F2N2O2S/c16-10-3-2-9(6-11(10)17)18-15(21)8-1-4-13-12(5-8)19-14(20)7-22-13/h1-6H,7H2,(H,18,21)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,11,12,2,5,15,21,6,10,13,14,4,3,19,7,17,16,9,18,20,8,22/rA:22nCCCCCCCONCCCCCCFFNCOCS/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;s13;s4;s18;d19;s19;s3s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H10F2N2O2S |
All Atoms: | 32 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.28758 |
Area: | 478.517 |
Solvation: | -4.67536 |
Coulombic: | -48.4908 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 320.315 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.51 |
LogP (Chemaxon): | 2.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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