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Chemical ID: 4796739
Chemical ID:
4796739
Name [?]:
4-hydroxy-3,7,8-trimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
Cc1c(sc2c1c(=O)n(c(n2)C)O)C
InChi [?]:
InChI=1/C9H10N2O2S/c1-4-5(2)14-8-7(4)9(12)11(13)6(3)10-8/h13H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,12,2,3,10,6,5,7,11,9,8,13,4/rA:14nCCCSCCCONCNCOC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s10;s9;s3;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10N2O2S |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.37764 |
Area: | 356.573 |
Solvation: | -1.53669 |
Coulombic: | -31.086 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 210.254 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 0.16 |
LogP (Chemaxon): | 0.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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