Chemical ID: 7213044

CC1=C(N2C(C(C2=O)NC(=O)c3c(c(n(n3)C)C(F)(F)F)Br)SC1)C(=O)[O-]
Chemical ID:
7213044
Name [?]:
7-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbonylamino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES [?]:
CC1=C(N2C(C(C2=O)NC(=O)c3c(c(n(n3)C)C(F)(F)F)Br)SC1)C(=O)[O-]
InChi [?]:
InChI=1/C14H12BrF3N4O4S/c1-4-3-27-12-7(11(24)22(12)8(4)13(25)26)19-10(23)6-5(15)9(14(16,17)18)21(2)20-6/h7,12H,3H2,1-2H3,(H,19,23)(H,25,26)/p-1
InChi Info:
AuxInfo=1/1/N:1,17,24,2,13,12,6,3,14,10,7,5,25,18,22,19,20,21,9,16,15,4,11,8,26,27,23/E:(16,17,18)(25,26)/rA:27cCCCNCCCONCOCCCNNCCFFFBrSCCOO-/rB:s1;d2;s3;s4;s5;s4s6;d7;s6;s9;d10;s10;s12;d13;s14;d12s15;s15;s14;s18;s18;s18;s13;s5;s2s23;s3;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H11BrF3N4O4S-
All Atoms:38
Heavy Atoms:27
Chiral Atoms:2
ZAP Information [?]
Total:-33.5675
Area:548.737
Solvation:-47.2859
Coulombic:-59.3741
Bond Count [?]
All:29
Single:23
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:468.227
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:0.88
LogP (Chemaxon):1.01

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