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Chemical ID: 6457631
Chemical ID:
6457631
Name [?]:
None
SMILES [?]:
CC(C)CCOc1ccc(cc1)c2[nH]c(=O)c3c4c(sc3n2)CCCC4
InChi [?]:
InChI=1/C21H24N2O2S/c1-13(2)11-12-25-15-9-7-14(8-10-15)19-22-20(24)18-16-5-3-4-6-17(16)26-21(18)23-19/h7-10,13H,3-6,11-12H2,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,3,25,24,26,23,9,11,8,12,4,5,2,10,7,18,19,17,13,15,21,14,22,16,6,20/E:(1,2)(7,8)(9,10)/rA:26nCCCCCOCCCCCCCNCOCCCSCNCCCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;s14;d15;s15;s17;d18;s19;d17s20;d13s21;s19;s23;s24;s18s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N2O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0954 |
Area: | 589.89 |
Solvation: | -2.65187 |
Coulombic: | -36.583 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 368.494 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.14 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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