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Chemical ID: 7161979
Chemical ID:
7161979
Name [?]:
7-[4-bromo-2-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(nn3C)C(F)(F)F)Br)SC1)C(=O)[O-]
InChi [?]:
InChI=1/C14H12BrF3N4O4S/c1-4-3-27-12-6(11(24)22(12)7(4)13(25)26)19-10(23)8-5(15)9(14(16,17)18)20-21(8)2/h6,12H,3H2,1-2H3,(H,19,23)(H,25,26)/p-1
InChi Info:
AuxInfo=1/1/N:1,17,24,2,13,6,3,12,14,10,7,5,25,18,22,19,20,21,9,15,16,4,11,8,26,27,23/E:(16,17,18)(25,26)/rA:27cCCCNCCCONCOCCCNNCCFFFBrSCCOO-/rB:s1;d2;s3;s4;s5;s4s6;d7;s6;s9;d10;s10;d12;s13;d14;s12s15;s16;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: | -32.8909 |
Area: | 551.77 |
Solvation: | -46.6851 |
Coulombic: | -59.7417 |
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: | 0.89 |
LogP (Chemaxon): | 1.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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