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Chemical ID: 7213094
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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