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Chemical ID: 7063017
Chemical ID:
7063017
Name [?]:
2-(4-bromophenyl)sulfonyl-1-(3-thienyl)-3,4-dihydro-1H-isoquinoline
SMILES [?]:
c1ccc2c(c1)CCN(C2c3ccsc3)S(=O)(=O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C19H16BrNO2S2/c20-16-5-7-17(8-6-16)25(22,23)21-11-9-14-3-1-2-4-18(14)19(21)15-10-12-24-13-15/h1-8,10,12-13,19H,9,11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,21,23,20,24,7,12,8,13,15,5,11,22,19,4,10,25,9,17,18,14,16/E:(5,6)(7,8)(22,23)/CRV:25.6/rA:25cCCCCCCCCNCCCCSCSOOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s10;s11;d12;s13;d11s14;s9;d16;d16;s16;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16BrNO2S2 |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.922 |
Area: | 532.874 |
Solvation: | -2.3999 |
Coulombic: | -10.6557 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 434.372 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.39 |
LogP (Chemaxon): | 5.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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