Chemical ID: 7213094

Cc1c(c(n(n1)C)C(=O)NC2C3N(C2=O)C(=C(CS3)C)C(=O)[O-])[N+](=O)[O-]
Chemical ID:
7213094
Name [?]:
8-(2,5-dimethyl-4-nitro-pyrazol-3-yl)carbonylamino-4-methyl-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylate
SMILES [?]:
Cc1c(c(n(n1)C)C(=O)NC2C3N(C2=O)C(=C(CS3)C)C(=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C14H15N5O6S/c1-5-4-26-13-7(12(21)18(13)8(5)14(22)23)15-11(20)10-9(19(24)25)6(2)16-17(10)3/h7,13H,4H2,1-3H3,(H,15,20)(H,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:20,1,7,18,17,2,11,16,3,4,8,14,12,21,10,6,5,13,24,9,15,22,23,25,26,19/E:(22,23)(24,25)/CRV:19.5/rA:26cCCCCNNCCONCCNCOCCCSCCOO-N+OO-/rB:s1;s2;d3;s4;d2s5;s5;s4;d8;s8;s10;s11;s12;s11s13;d14;s13;d16;s17;s12s18;s17;s16;d21;s21;s3;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H14N5O6S-
All Atoms:40
Heavy Atoms:26
Chiral Atoms:2
ZAP Information [?]
Total:-36.7417
Area:554.957
Solvation:-50.6157
Coulombic:-55.4337
Bond Count [?]
All:28
Single:21
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:380.357
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:-0.44
LogP (Chemaxon):-0.93

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