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Chemical ID: 4549689
Chemical ID:
4549689
Name [?]:
7-amino-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES [?]:
C=CC1=C(N2C(C(C2=O)N)SC1)C(=O)O
InChi [?]:
InChI=1/C9H10N2O3S/c1-2-4-3-15-8-5(10)7(12)11(8)6(4)9(13)14/h2,5,8H,1,3,10H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,12,3,7,4,8,6,13,10,5,9,14,15,11/E:(13,14)/rA:15cCCCCNCCCONSCCOO/rB:d1;s2;d3;s4;s5;s6;s5s7;d8;s7;s6;s3s11;s4;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10N2O3S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.80046 |
Area: | 374.607 |
Solvation: | -3.56472 |
Coulombic: | -57.2431 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 226.253 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | -0.31 |
LogP (Chemaxon): | -3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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