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Chemical ID: 6472685
Chemical ID:
6472685
Name [?]:
6-(5-bromo-2-hydroxy-phenyl)-2-oxo-4-phenyl-1H-pyridine-3-carbonitrile
SMILES [?]:
c1ccc(cc1)c2cc([nH]c(=O)c2C#N)c3cc(ccc3O)Br
InChi [?]:
InChI=1/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,19,20,17,8,14,4,18,7,16,13,9,21,11,23,15,10,22,12/E:(2,3)(4,5)/rA:23nCCCCCCCCCNCOCCNCCCCCCOBr/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;d11;d7s11;s13;t14;s9;s16;d17;s18;d19;d16s20;s21;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H11BrN2O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.55529 |
Area: | 513.837 |
Solvation: | -3.29063 |
Coulombic: | -41.8977 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 367.196 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.73 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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