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Chemical ID: 6705197
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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