Chemical ID: 6705197

Cc1cc(nc2c1c(=O)[nH]c(n2)SCC(=O)[O-])C
Chemical ID:
6705197
Name [?]:
2-[(7,9-dimethyl-5-oxo-2,4,10-triazabicyclo[4.4.0]deca-2,6,8,10-tetraen-3-yl)sulfanyl]acetate
SMILES [?]:
Cc1cc(nc2c1c(=O)[nH]c(n2)SCC(=O)[O-])C
InChi [?]:
InChI=1/C11H11N3O3S/c1-5-3-6(2)12-9-8(5)10(17)14-11(13-9)18-4-7(15)16/h3H,4H2,1-2H3,(H,15,16)(H,12,13,14,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,18,3,14,2,4,15,7,6,8,11,5,12,10,16,17,9,13/E:(15,16)/rA:18nCCCCNCCCONCNSCCOO-C/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s6d11;s11;s13;s14;d15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H10N3O3S-
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:-33.6106
Area:431.622
Solvation:-44.4011
Coulombic:-31.2802
Bond Count [?]
All:19
Single:13
Double:6
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:264.282
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:0.31
LogP (Chemaxon):1.0

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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