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Chemical ID: 3965885
Chemical ID:
3965885
Name [?]:
3-(acetoxymethyl)-8-oxo-7-[2-(2-thienyl)acetyl]amino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES [?]:
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)Cc3cccs3)SC1)C(=O)O
InChi [?]:
InChI=1/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,19,18,20,16,5,23,2,6,17,14,10,7,11,9,24,13,8,3,15,12,25,26,4,21,22/E:(22,23)/rA:26cCCOOCCCNCCCONCOCCCCCSSCCOO/rB:s1;d2;s2;s4;s5;d6;s7;s8;s9;s8s10;d11;s10;s13;d14;s14;s16;d17;s18;d19;s17s20;s9;s6s22;s7;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16N2O6S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.49074 |
Area: | 589.488 |
Solvation: | -6.24646 |
Coulombic: | -81.2778 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 396.44 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | -0.2 |
LogP (Chemaxon): | -0.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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