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Chemical ID: 4102325
Chemical ID:
4102325
Name [?]:
2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILES [?]:
COc1cc2c(cc1OC)CN(CC2)S(=O)(=O)c3cccc(c3)Cl
InChi [?]:
InChI=1/C17H18ClNO4S/c1-22-16-8-12-6-7-19(11-13(12)9-17(16)23-2)24(20,21)15-5-3-4-14(18)10-15/h3-5,8-10H,6-7,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,20,21,19,14,13,4,7,23,11,5,6,22,18,3,8,24,12,16,17,2,9,15/E:(20,21)/CRV:24.6/rA:24cCOCCCCCCOCCNCCSOOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s5s13;s12;d15;d15;s15;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18ClNO4S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.0052 |
Area: | 543.161 |
Solvation: | -5.57383 |
Coulombic: | -21.9945 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 367.848 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.85 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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