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Chemical ID: 7132320
Chemical ID:
7132320
Name [?]:
N'-(5-bromo-1H-pyridin-2-yl)-N-(5-bromo-2-pyridyl)-benzene-1,3-dicarboxamide
SMILES [?]:
c1cc(cc(c1)C(=O)Nc2ccc(cn2)Br)C(=O)Nc3ccc(c[nH+]3)Br
InChi [?]:
InChI=1/C18H12Br2N4O2/c19-13-4-6-15(21-9-13)23-17(25)11-2-1-3-12(8-11)18(26)24-16-7-5-14(20)10-22-16/h1-10H,(H,21,23,25)(H,22,24,26)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,22,12,21,11,4,24,14,3,5,23,13,20,10,17,7,26,16,25,15,19,9,18,8/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/gE:(1,2)/rA:26nCCCCCCCONCCCCCNBrCONCCCCCN+Br/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;s3;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13Br2N4O2+ |
All Atoms: | 39 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.2709 |
Area: | 594.669 |
Solvation: | -37.1376 |
Coulombic: | -36.1983 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 477.13 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.51 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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