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Chemical ID: 6140342
Chemical ID:
6140342
Name [?]:
azepan-1-yl-[2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-methanone
SMILES [?]:
c1ccc2c(c1)CC(N(C2)S(=O)(=O)c3cccs3)C(=O)N4CCCCCC4
InChi [?]:
InChI=1/C20H24N2O3S2/c23-20(21-11-5-1-2-6-12-21)18-14-16-8-3-4-9-17(16)15-22(18)27(24,25)19-10-7-13-26-19/h3-4,7-10,13,18H,1-2,5-6,11-12,14-15H2
InChi Info:
AuxInfo=1/0/N:24,25,1,2,23,26,16,6,3,15,22,27,17,7,10,5,4,8,14,19,21,9,20,12,13,18,11/E:(1,2)(5,6)(11,12)(24,25)/CRV:27.6/rA:27cCCCCCCCCNCSOOCCCCSCONCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;d11;d11;s11;d14;s15;d16;s14s17;s8;d19;s19;s21;s22;s23;s24;s25;s21s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H24N2O3S2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.4341 |
Area: | 551.647 |
Solvation: | -3.35711 |
Coulombic: | -25.7306 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 404.548 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.37 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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