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Chemical ID: 7177985
Chemical ID:
7177985
Name [?]:
8-methylamino-7-thia-2,9-diazabicyclo[4.3.0]nona-1,3,5,8-tetraene-3,5-diol
SMILES [?]:
CNc1nc2c(s1)c(cc(n2)O)O
InChi [?]:
InChI=1/C7H7N3O2S/c1-8-7-10-6-5(13-7)3(11)2-4(12)9-6/h2H,1H3,(H3,8,9,10,11,12)
InChi Info:
AuxInfo=1/1/N:1,9,8,10,6,5,3,2,11,4,13,12,7/rA:13nCNCNCCSCCCNOO/rB:s1;s2;d3;s4;s5;s3s6;d6;s8;d9;d5s10;s10;s8;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H7N3O2S |
All Atoms: | 20 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.76744 |
Area: | 349.114 |
Solvation: | -2.96041 |
Coulombic: | -54.9253 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 197.215 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 0.97 |
LogP (Chemaxon): | 1.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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