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Chemical ID: 5840749
Chemical ID:
5840749
Name [?]:
5-imino-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-triene-4-carbonitrile
SMILES [?]:
c1csc2n1c(=N)c(cn2)C#N
InChi [?]:
InChI=1/C7H4N4S/c8-3-5-4-10-7-11(6(5)9)1-2-12-7/h1-2,4,9H
InChi Info:
AuxInfo=1/0/N:1,2,11,9,8,6,4,12,7,10,5,3/rA:12nCCSCNCNCCNCN/rB:d1;s2;s3;s1s4;s5;w6;s6;d8;d4s9;s8;t11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H4N4S |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.33502 |
Area: | 328.711 |
Solvation: | -1.88275 |
Coulombic: | -26.1344 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 1 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 176.2 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 0.75 |
LogP (Chemaxon): | 0.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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