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Chemical ID: 7062958
Chemical ID:
7062958
Name [?]:
2-(4-bromophenyl)sulfonyl-1-(4-pyridyl)-3,4-dihydro-1H-isoquinoline
SMILES [?]:
c1ccc2c(c1)CCN(C2c3ccncc3)S(=O)(=O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C20H17BrN2O2S/c21-17-5-7-18(8-6-17)26(24,25)23-14-11-15-3-1-2-4-19(15)20(23)16-9-12-22-13-10-16/h1-10,12-13,20H,11,14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,22,24,21,25,12,16,7,13,15,8,5,11,23,20,4,10,26,14,9,18,19,17/E:(5,6)(7,8)(9,10)(12,13)(24,25)/CRV:26.6/rA:26cCCCCCCCCNCCCCNCCSOOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s10;s11;d12;s13;d14;d11s15;s9;d17;d17;s17;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17BrN2O2S |
All Atoms: | 43 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.0166 |
Area: | 522.206 |
Solvation: | -3.03858 |
Coulombic: | -14.0363 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 429.331 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.79 |
LogP (Chemaxon): | 4.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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