Chemical ID: 4702899

CSc1nc2ncc(c(n2n1)N)C(=O)O
Chemical ID:
4702899
Name [?]:
5-amino-8-methylsulfanyl-2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraene-4-carboxylic acid
SMILES [?]:
CSc1nc2ncc(c(n2n1)N)C(=O)O
InChi [?]:
InChI=1/C7H7N5O2S/c1-15-7-10-6-9-2-3(5(13)14)4(8)12(6)11-7/h2H,8H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,7,8,9,13,5,3,12,6,4,11,10,14,15,2/E:(13,14)/rA:15nCSCNCNCCCNNNCOO/rB:s1;s2;s3;d4;s5;d6;s7;d8;s5s9;d3s10;s9;s8;d13;s13;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C7H7N5O2S
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:7.48238
Area:378.423
Solvation:-1.97819
Coulombic:-62.7404
Bond Count [?]
All:16
Single:11
Double:5
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:225.229
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:0.37
LogP (Chemaxon):1.19

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