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Chemical ID: 7213029
Chemical ID:
7213029
Name [?]:
8-(2,5-dimethylpyrazol-3-yl)carbonylamino-4-methyl-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylate
SMILES [?]:
Cc1cc(n(n1)C)C(=O)NC2C3N(C2=O)C(=C(CS3)C)C(=O)[O-]
InChi [?]:
InChI=1/C14H16N4O4S/c1-6-5-23-13-9(12(20)18(13)10(6)14(21)22)15-11(19)8-4-7(2)16-17(8)3/h4,9,13H,5H2,1-3H3,(H,15,19)(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:20,1,7,3,18,17,2,4,11,16,8,14,12,21,10,6,5,13,9,15,22,23,19/E:(21,22)/rA:23cCCCCNNCCONCCNCOCCCSCCOO-/rB:s1;s2;d3;s4;d2s5;s5;s4;d8;s8;s10;s11;s12;s11s13;d14;s13;d16;s17;s12s18;s17;s16;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15N4O4S- |
All Atoms: | 38 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -33.9507 |
Area: | 513.321 |
Solvation: | -46.7838 |
Coulombic: | -41.7769 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 335.359 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | -0.53 |
LogP (Chemaxon): | -1.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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