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Chemical ID: 3965857
Chemical ID:
3965857
Name [?]:
2-[(2-aminothiazol-4-yl)-[[2-(carbamoyloxymethyl)-4-oxo-1-sulfo-azetidin-3-yl]carbamoyl]methylene]aminooxyacetic acid
SMILES [?]:
c1c(nc(s1)N)C(=NOCC(=O)O)C(=O)NC2C(N(C2=O)S(=O)(=O)O)COC(=O)N
InChi [?]:
InChI=1/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:26,10,1,2,18,11,7,17,14,20,4,28,6,30,3,16,8,19,12,13,15,21,29,23,24,25,27,9,5,22/E:(19,20)(24,25,26)/CRV:30.6/rA:30cCCNCSNCNOCCOOCONCCNCOSOOOCOCON/rB:d1;s2;d3;s1s4;s4;s2;w7;s8;s9;s10;d11;s11;s7;d14;s14;s16;s17;s18;s17s19;d20;s19;d22;d22;s22;s18;s26;s27;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14N6O10S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.657 |
Area: | 672.22 |
Solvation: | -8.14851 |
Coulombic: | -137.59 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 466.406 |
H-Bond Donors: | 7 |
H-Bond Acceptors: | 15 |
XLogP: | -3.24 |
LogP (Chemaxon): | -5.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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