Chemical ID: 5208988

c1cc(ccc1N2CC(CN(CC(C2)O)c3ccc(cc3)Br)O)Br
Chemical ID:
5208988
Name [?]:
1,5-bis(4-bromophenyl)-1,5-diazocane-3,7-diol
SMILES [?]:
c1cc(ccc1N2CC(CN(CC(C2)O)c3ccc(cc3)Br)O)Br
InChi [?]:
InChI=1/C18H20Br2N2O2/c19-13-1-5-15(6-2-13)21-9-17(23)11-22(12-18(24)10-21)16-7-3-14(20)4-8-16/h1-8,17-18,23-24H,9-12H2
InChi Info:
AuxInfo=1/0/N:2,4,18,20,1,5,17,21,8,14,10,12,3,19,6,16,9,13,24,22,7,11,23,15/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:24nCCCCCCNCCCNCCCOCCCCCCBrOBr/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s12;s7s13;s13;s11;s16;d17;s18;d19;d16s20;s19;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H20Br2N2O2
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.21502
Area:498.855
Solvation:-3.25635
Coulombic:-49.334
Bond Count [?]
All:26
Single:20
Double:6
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:456.172
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:4.29
LogP (Chemaxon):5.1

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Descriptor Annotations

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