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Chemical ID: 6154546
Chemical ID:
6154546
Name [?]:
2-(8-ethyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)-N-(m-tolyl)acetamide
SMILES [?]:
CCc1cc2c(s1)ncn(c2=O)CC(=O)Nc3cccc(c3)C
InChi [?]:
InChI=1/C17H17N3O2S/c1-3-13-8-14-16(23-13)18-10-20(17(14)22)9-15(21)19-12-6-4-5-11(2)7-12/h4-8,10H,3,9H2,1-2H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,23,2,19,20,18,22,4,13,9,21,17,3,5,14,6,11,8,16,10,15,12,7/rA:23nCCCCCCSNCNCOCCONCCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;d8;s9;s5s10;d11;s10;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N3O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.94229 |
Area: | 536.235 |
Solvation: | -3.46358 |
Coulombic: | -42.4703 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 327.402 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.47 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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