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Chemical ID: 6923956
Chemical ID:
6923956
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1)c2[nH]c(=O)c3c4c(sc3n2)CCCC4
InChi [?]:
InChI=1/C18H18N2O2S/c1-2-22-12-9-7-11(8-10-12)16-19-17(21)15-13-5-3-4-6-14(13)23-18(15)20-16/h7-10H,2-6H2,1H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,22,21,23,20,6,8,5,9,7,4,15,16,14,10,12,18,11,19,13,3,17/E:(7,8)(9,10)/rA:23nCCOCCCCCCCNCOCCCSCNCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;d15;s16;d14s17;d10s18;s16;s20;s21;s15s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O2S |
All Atoms: | 41 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2291 |
Area: | 516.26 |
Solvation: | -2.67745 |
Coulombic: | -35.5064 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 326.414 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.71 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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