Chemical ID: 7213029

Cc1cc(n(n1)C)C(=O)NC2C3N(C2=O)C(=C(CS3)C)C(=O)[O-]
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

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