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Chemical ID: 6122606
Chemical ID:
6122606
Name [?]:
3-amino-N-methyl-5-oxo-4-oxa-9-thia-7,8-diazabicyclo[4.3.0]nona-2,7,10-triene-2-carboxamide
SMILES [?]:
CNC(=O)c1c2c(c(=O)oc1N)nns2
InChi [?]:
InChI=1/C7H6N4O3S/c1-9-6(12)2-4-3(10-11-15-4)7(13)14-5(2)8/h8H2,1H3,(H,9,12)
InChi Info:
AuxInfo=1/1/N:1,5,7,6,11,3,8,12,2,13,14,4,9,10,15/rA:15nCNCOCCCCOOCNNNS/rB:s1;s2;d3;s3;s5;d6;s7;d8;s8;d5s10;s11;s7;d13;s6s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H6N4O3S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.02082 |
Area: | 373.387 |
Solvation: | -3.31385 |
Coulombic: | -55.9898 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 226.214 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 0.89 |
LogP (Chemaxon): | -0.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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