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Chemical ID: 3852270
Chemical ID:
3852270
Name [?]:
2-oxo-8-thia-3,5,9-triazabicyclo[4.3.0]nona-4,6,9-triene-7-carboxylic acid
SMILES [?]:
c1[nH]c(=O)c2c(n1)c(sn2)C(=O)O
InChi [?]:
InChI=1/C6H3N3O3S/c10-5-3-2(7-1-8-5)4(6(11)12)13-9-3/h1H,(H,11,12)(H,7,8,10)
InChi Info:
AuxInfo=1/1/N:1,6,5,8,3,11,7,2,10,4,12,13,9/E:(11,12)/rA:13nCNCOCCNCSNCOO/rB:s1;s2;d3;s3;s5;d1s6;d6;s8;d5s9;s8;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H3N3O3S |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.26111 |
Area: | 332.817 |
Solvation: | -3.05932 |
Coulombic: | -55.0411 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 197.172 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | -0.88 |
LogP (Chemaxon): | -1.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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