Chemical ID: 5177450

COC(=O)CSc1ncc2n1ccnc2
Chemical ID:
5177450
Name [?]:
methyl 2-(3,6,8-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-ylsulfanyl)acetate
SMILES [?]:
COC(=O)CSc1ncc2n1ccnc2
InChi [?]:
InChI=1/C9H9N3O2S/c1-14-8(13)6-15-9-11-5-7-4-10-2-3-12(7)9/h2-5H,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,15,9,5,10,3,7,14,8,11,4,2,6/rA:15nCOCOCSCNCCNCCNC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;s7s10;s11;d12;s13;s10d14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H9N3O2S
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:6.67299
Area:396.29
Solvation:-3.23426
Coulombic:-33.241
Bond Count [?]
All:16
Single:11
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:223.253
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:0.01
LogP (Chemaxon):0.43

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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