Chemical ID: 4119710

Cc1cc(nc2c1c(nc(n2)SCC(=O)O)O)C
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

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