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Chemical ID: 7387560
Chemical ID:
7387560
Name [?]:
2-(2,5-dibromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILES [?]:
COc1cc2c(cc1OC)CN(CC2)S(=O)(=O)c3cc(ccc3Br)Br
InChi [?]:
InChI=1/C17H17Br2NO4S/c1-23-15-7-11-5-6-20(10-12(11)8-16(15)24-2)25(21,22)17-9-13(18)3-4-14(17)19/h3-4,7-9H,5-6,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,21,22,14,13,4,7,19,11,5,6,20,23,3,8,18,25,24,12,16,17,2,9,15/E:(21,22)/CRV:25.6/rA:25cCOCCCCCCOCCNCCSOOCCCCCCBrBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s5s13;s12;d15;d15;s15;s18;d19;s20;d21;d18s22;s23;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17Br2NO4S |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.08088 |
Area: | 545.066 |
Solvation: | -5.54577 |
Coulombic: | -21.3423 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 491.195 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.82 |
LogP (Chemaxon): | 4.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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