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Chemical ID: 5177450
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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