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Chemical ID: 5297783
Chemical ID:
5297783
Name [?]:
methyl 2-[(4-chloro-2,7,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraen-8-yl)sulfanyl]acetate
SMILES [?]:
COC(=O)CSc1[nH]c2c(n1)cc(cn2)Cl
InChi [?]:
InChI=1/C9H8ClN3O2S/c1-15-7(14)4-16-9-12-6-2-5(10)3-11-8(6)13-9/h2-3H,4H2,1H3,(H,11,12,13)
InChi Info:
AuxInfo=1/1/N:1,12,14,5,13,10,3,9,7,16,15,11,8,4,2,6/rA:16nCOCOCSCNCCNCCCNCl/rB:s1;s2;d3;s3;s5;s6;s7;s8;s9;d7s10;d10;s12;d13;d9s14;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8ClN3O2S |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.30138 |
Area: | 432.633 |
Solvation: | -2.51444 |
Coulombic: | -40.8422 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 257.698 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.61 |
LogP (Chemaxon): | 2.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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