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Chemical ID: 7176555
Chemical ID:
7176555
Name [?]:
4-(acetoxymethyl)-7-oxo-8-propanoylamino-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
SMILES [?]:
CCC(=O)NC1C2N(C1=O)C(=C(CS2)COC(=O)C)C(=O)O
InChi [?]:
InChI=1/C13H16N2O6S/c1-3-8(17)14-9-11(18)15-10(13(19)20)7(4-21-6(2)16)5-22-12(9)15/h9,12H,3-5H2,1-2H3,(H,14,17)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,19,2,15,13,17,12,3,6,11,9,7,20,5,8,18,4,10,21,22,16,14/E:(19,20)/rA:22cCCCONCCNCOCCCSCOCOCCOO/rB:s1;s2;d3;s3;s5;s6;s7;s6s8;d9;s8;d11;s12;s7s13;s12;s15;s16;d17;s17;s11;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N2O6S |
All Atoms: | 38 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.27849 |
Area: | 514.29 |
Solvation: | -5.57875 |
Coulombic: | -80.7609 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 328.342 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | -0.54 |
LogP (Chemaxon): | -1.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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