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Chemical ID: 4119710
Chemical ID:
4119710
Name [?]:
2-[(5-hydroxy-7,9-dimethyl-2,4,10-triazabicyclo[4.4.0]deca-2,4,6,8,10-pentaen-3-yl)sulfanyl]acetic acid
SMILES [?]:
Cc1cc(nc2c1c(nc(n2)SCC(=O)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)
InChi Info:
AuxInfo=1/1/N:1,18,3,13,2,4,14,7,6,8,10,5,11,9,15,16,17,12/E:(15,16)/rA:18nCCCCNCCCNCNSCCOOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;s6d10;s10;s12;s13;d14;s14;s8;s4;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11N3O3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.45183 |
Area: | 434.064 |
Solvation: | -3.39977 |
Coulombic: | -59.0569 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 265.289 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.07 |
LogP (Chemaxon): | 1.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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