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Chemical ID: 7213044
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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