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Chemical ID: 6109721
Chemical ID:
6109721
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)C(=Nc3ccccc3S2)N4CCN(CC4)C
InChi [?]:
InChI=1/C19H21N3S/c1-14-7-8-17-15(13-14)19(22-11-9-21(2)10-12-22)20-16-5-3-4-6-18(16)23-17/h3-8,13H,9-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,12,13,11,14,3,4,19,21,18,22,7,2,6,10,5,15,8,9,20,17,16/E:(9,10)(11,12)/rA:23nCCCCCCCCNCCCCCCSNCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;s10;d11;s12;d13;d10s14;s5s15;s8;s17;s18;s19;s20;s17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6251 |
Area: | 500.911 |
Solvation: | -1.89771 |
Coulombic: | -19.8652 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 323.456 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.16 |
LogP (Chemaxon): | 4.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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