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Chemical ID: 7213129
Chemical ID:
7213129
Name [?]:
4-methyl-7-oxo-8-(1,3,5-trimethylpyrazol-4-yl)carbonylamino-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylate
SMILES [?]:
Cc1c(c(n(n1)C)C)C(=O)NC2C3N(C2=O)C(=C(CS3)C)C(=O)[O-]
InChi [?]:
InChI=1/C15H18N4O4S/c1-6-5-24-14-10(13(21)19(14)11(6)15(22)23)16-12(20)9-7(2)17-18(4)8(9)3/h10,14H,5H2,1-4H3,(H,16,20)(H,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:21,1,8,7,19,18,2,4,3,12,17,9,15,13,22,11,6,5,14,10,16,23,24,20/E:(22,23)/rA:24cCCCCNNCCCONCCNCOCCCSCCOO-/rB:s1;s2;d3;s4;d2s5;s5;s4;s3;d9;s9;s11;s12;s13;s12s14;d15;s14;d17;s18;s13s19;s18;s17;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17N4O4S- |
All Atoms: | 41 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -33.4143 |
Area: | 532.82 |
Solvation: | -46.7348 |
Coulombic: | -40.9904 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 349.386 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | -0.39 |
LogP (Chemaxon): | -1.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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