ChemDB: Chemical Search
Download
Chemical ID: 7379980
Chemical ID:
7379980
Name [?]:
2-(4-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILES [?]:
COc1cc2c(cc1OC)CN(CC2)S(=O)(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C17H18BrNO4S/c1-22-16-9-12-7-8-19(11-13(12)10-17(16)23-2)24(20,21)15-5-3-14(18)4-6-15/h3-6,9-10H,7-8,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,20,22,19,23,14,13,4,7,11,5,6,21,18,3,8,24,12,16,17,2,9,15/E:(3,4)(5,6)(20,21)/CRV:24.6/rA:24cCOCCCCCCOCCNCCSOOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s5s13;s12;d15;d15;s15;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18BrNO4S |
All Atoms: | 42 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.89186 |
Area: | 539.03 |
Solvation: | -5.58389 |
Coulombic: | -21.7803 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 412.299 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.03 |
LogP (Chemaxon): | 3.22 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|