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Chemical ID: 5208988
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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