Chemical ID: 7387560

COc1cc2c(cc1OC)CN(CC2)S(=O)(=O)c3cc(ccc3Br)Br
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

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