Chemical ID: 6708139

Cc1c(sc2c1c(ncn2)SCC(=O)[O-])C
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

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Descriptor Annotations

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