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Chemical ID: 6638432
Chemical ID:
6638432
Name [?]:
3-methylsulfanyl-2,4,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-ol
SMILES [?]:
CSc1nc2c(cc[nH]2)c(n1)O
InChi [?]:
InChI=1/C7H7N3OS/c1-12-7-9-5-4(2-3-8-5)6(11)10-7/h2-3H,1H3,(H2,8,9,10,11)
InChi Info:
AuxInfo=1/1/N:1,7,8,6,5,10,3,9,4,11,12,2/rA:12nCSCNCCCCNCNO/rB:s1;s2;s3;d4;s5;s6;d7;s5s8;d6;d3s10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H7N3OS |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.40234 |
Area: | 330.867 |
Solvation: | -1.86933 |
Coulombic: | -39.9325 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 181.216 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 1.76 |
LogP (Chemaxon): | 2.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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