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Chemical ID: 6891926
Chemical ID:
6891926
Name [?]:
2-methoxyethyl 2-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)acetate
SMILES [?]:
Cc1c(sc2c1c(=O)n(cn2)CC(=O)OCCOC)C
InChi [?]:
InChI=1/C13H16N2O4S/c1-8-9(2)20-12-11(8)13(17)15(7-14-12)6-10(16)19-5-4-18-3/h7H,4-6H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,19,17,16,12,10,2,3,13,6,5,7,11,9,14,8,18,15,4/rA:20nCCCSCCCONCNCCOOCCOCC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s9;s12;d13;s13;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N2O4S |
All Atoms: | 36 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.40665 |
Area: | 491.417 |
Solvation: | -4.87878 |
Coulombic: | -47.1082 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 296.343 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | -0.3 |
LogP (Chemaxon): | 0.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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