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Chemical ID: 7973972
Chemical ID:
7973972
Name [?]:
8-[(4-ethylphenoxy)methyl]-7-thia-4,9-diazabicyclo[4.3.0]nona-8,10-diene
SMILES [?]:
CCc1ccc(cc1)OCc2nc3c(s2)CNCC3
InChi [?]:
InChI=1/C15H18N2OS/c1-2-11-3-5-12(6-4-11)18-10-15-17-13-7-8-16-9-14(13)19-15/h3-6,16H,2,7-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,4,8,5,7,19,18,16,10,3,6,13,14,11,17,12,9,15/E:(3,4)(5,6)/rA:19nCCCCCCCCOCCNCCSCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;s11s14;s14;s16;s17;s13s18;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;-1.4117,-.5257,.0127;-2.0497,-.7657,1.2157;-3.3456,-1.2442,1.2282;-4.0069,-1.4837,.0324;-3.3647,-1.2416,-1.1733;-2.0706,-.7581,-1.1804;-5.2816,-1.9549,.042;-5.6799,-2.0964,-1.323;-7.0924,-2.6183,-1.3826;-8.2195,-1.9455,-1.4164;-9.3989,-2.545,-1.4697;-9.3799,-3.908,-1.4828;-7.6471,-4.2661,-1.4317;-10.5568,-4.8181,-1.5298;-11.7586,-4.0503,-1.1543;-11.7892,-2.8502,-1.998;-10.7467,-1.8325,-1.5229;
Chemical Details
Atom Count
Formula: | C15H18N2OS |
All Atoms: | 37 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.07279 |
Area: | 477.333 |
Solvation: | -2.86053 |
Coulombic: | -22.6002 |
Bond Count [?]
All: | 39 |
Single: | 34 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 274.382 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.06 |
LogP (Chemaxon): | 2.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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