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Chemical ID: 5772266
Chemical ID:
5772266
Name [?]:
5-hydroxy-8-methylamino-7-thia-2,9-diazabicyclo[4.3.0]nona-4,8,10-trien-3-one
SMILES [?]:
CNc1nc2c(s1)c(cc(=O)[nH]2)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:1,9,8,10,6,5,3,2,12,4,13,11,7/rA:13nCNCNCCSCCCONO/rB:s1;s2;d3;s4;d5;s3s6;s6;d8;s9;d10;s5s10;s8;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H7N3O2S |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.91851 |
Area: | 346.772 |
Solvation: | -2.75078 |
Coulombic: | -53.1094 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 197.215 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | -0.55 |
LogP (Chemaxon): | 1.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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