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Chemical ID: 3990895
Chemical ID:
3990895
Name [?]:
7-methyl-4-thia-1,6-diazabicyclo[3.3.0]octa-2,5,7-triene-8-carbaldehyde
SMILES [?]:
Cc1c(n2ccsc2n1)C=O
InChi [?]:
InChI=1/C7H6N2OS/c1-5-6(4-10)9-2-3-11-7(9)8-5/h2-4H,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,10,2,3,8,9,4,11,7/rA:11nCCCNCCSCNCO/rB:s1;d2;s3;s4;d5;s6;s4s7;s2d8;s3;d10;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H6N2OS |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.42203 |
Area: | 308.75 |
Solvation: | -2.29672 |
Coulombic: | -18.6618 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 166.201 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.25 |
LogP (Chemaxon): | 0.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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