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Chemical ID: 7063027
Chemical ID:
7063027
Name [?]:
2-(m-tolylsulfonyl)-1-(3-thienyl)-3,4-dihydro-1H-isoquinoline
SMILES [?]:
Cc1cccc(c1)S(=O)(=O)N2CCc3ccccc3C2c4ccsc4
InChi [?]:
InChI=1/C20H19NO2S2/c1-15-5-4-7-18(13-15)25(22,23)21-11-9-16-6-2-3-8-19(16)20(21)17-10-12-24-14-17/h2-8,10,12-14,20H,9,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,17,4,3,15,5,18,13,22,12,23,7,25,2,14,21,6,19,20,11,9,10,24,8/E:(22,23)/CRV:25.6/rA:25cCCCCCCCSOONCCCCCCCCCCCCSC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;d8;s8;s11;s12;s13;s14;d15;s16;d17;d14s18;s11s19;s20;s21;d22;s23;d21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO2S2 |
All Atoms: | 44 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.4878 |
Area: | 518.1 |
Solvation: | -2.46467 |
Coulombic: | -10.8835 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 369.502 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.03 |
LogP (Chemaxon): | 4.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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