Chemical ID: 7176555

CCC(=O)NC1C2N(C1=O)C(=C(CS2)COC(=O)C)C(=O)O
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

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