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Chemical ID: 4715847
Chemical ID:
4715847
Name [?]:
4-acetyl-9-thia-2,6,7-triazabicyclo[4.3.0]nona-1,3,7-trien-5-one
SMILES [?]:
CC(=O)c1cnc2n(c1=O)ncs2
InChi [?]:
InChI=1/C7H5N3O2S/c1-4(11)5-2-8-7-10(6(5)12)9-3-13-7/h2-3H,1H3
InChi Info:
AuxInfo=1/0/N:1,5,12,2,4,9,7,6,11,8,3,10,13/rA:13nCCOCCNCNCONCS/rB:s1;d2;s2;d4;s5;d6;s7;s4s8;d9;s8;d11;s7s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H5N3O2S |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.08414 |
Area: | 332.444 |
Solvation: | -4.22697 |
Coulombic: | -24.9721 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 195.2 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | -0.18 |
LogP (Chemaxon): | -0.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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