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Chemical ID: 5579161
Chemical ID:
5579161
Name [?]:
7-methyl-4-thia-1,6-diazabicyclo[3.3.0]octa-5,7-diene-8-carbaldehyde
SMILES [?]:
Cc1c(n2c(n1)SCC2)C=O
InChi [?]:
InChI=1/C7H8N2OS/c1-5-6(4-10)9-2-3-11-7(9)8-5/h4H,2-3H2,1H3
InChi Info:
AuxInfo=1/0/N:1,9,8,10,2,3,5,6,4,11,7/rA:11nCCCNCNSCCCO/rB:s1;d2;s3;s4;s2d5;s5;s7;s4s8;s3;d10;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H8N2OS |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.34936 |
Area: | 312.178 |
Solvation: | -2.45508 |
Coulombic: | -18.9845 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 168.217 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.0 |
LogP (Chemaxon): | 0.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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