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Chemical ID: 6419558
Chemical ID:
6419558
Name [?]:
10-methylsulfanyl-7,8,9-triazabicyclo[4.4.0]deca-2,4,7,9,11-pentaene
SMILES [?]:
CSc1c2ccccc2nnn1
InChi [?]:
InChI=1/C8H7N3S/c1-12-8-6-4-2-3-5-7(6)9-11-10-8/h2-5H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,7,5,8,4,9,3,10,12,11,2/rA:12nCSCCCCCCCNNN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;d3s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H7N3S |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.20459 |
Area: | 326.908 |
Solvation: | -0.968115 |
Coulombic: | -5.56745 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 177.227 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 1.3 |
LogP (Chemaxon): | 1.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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