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Chemical ID: 6708139
Chemical ID:
6708139
Name [?]:
2-[(7,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)sulfanyl]acetate
SMILES [?]:
Cc1c(sc2c1c(ncn2)SCC(=O)[O-])C
InChi [?]:
InChI=1/C10H10N2O2S2/c1-5-6(2)16-10-8(5)9(11-4-12-10)15-3-7(13)14/h4H,3H2,1-2H3,(H,13,14)/p-1
InChi Info:
AuxInfo=1/1/N:1,16,12,9,2,3,13,6,7,5,8,10,14,15,11,4/E:(13,14)/rA:16nCCCSCCCNCNSCCOO-C/rB:s1;d2;s3;s4;s2s5;d6;s7;d8;d5s9;s7;s11;s12;d13;s13;s3;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9N2O2S2- |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.1131 |
Area: | 410.112 |
Solvation: | -43.3659 |
Coulombic: | -11.2549 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 253.323 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.06 |
LogP (Chemaxon): | 2.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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