Chemical ID: 6285415

c1cc(c(c(c1NC(=O)c2cnc3n(c2=O)CCS3)F)F)F
Chemical ID:
6285415
Name [?]:
5-oxo-N-(2,3,4-trifluorophenyl)-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3-diene-4-carboxamide
SMILES [?]:
c1cc(c(c(c1NC(=O)c2cnc3n(c2=O)CCS3)F)F)F
InChi [?]:
InChI=1/C13H8F3N3O2S/c14-7-1-2-8(10(16)9(7)15)18-11(20)6-5-17-13-19(12(6)21)3-4-22-13/h1-2,5H,3-4H2,(H,18,20)
InChi Info:
AuxInfo=1/1/N:2,1,17,18,11,10,3,6,4,5,8,15,13,22,21,20,12,7,14,9,16,19/rA:22nCCCCCCNCOCCNCNCOCCSFFF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;d10;s11;d12;s13;s10s14;d15;s14;s17;s13s18;s5;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H8F3N3O2S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:6.81391
Area:457.024
Solvation:-4.61168
Coulombic:-53.1333
Bond Count [?]
All:24
Single:17
Double:7
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:327.283
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:1.02
LogP (Chemaxon):1.45

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