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Chemical ID: 5632810
Chemical ID:
5632810
Name [?]:
2-(4-bromophenyl)-6-phenyl-3H-pyrimidin-4-one
SMILES [?]:
c1ccc(cc1)c2cc(=O)[nH]c(n2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C16H11BrN2O/c17-13-8-6-12(7-9-13)16-18-14(10-15(20)19-16)11-4-2-1-3-5-11/h1-10H,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,15,19,16,18,8,4,14,17,7,9,12,20,13,11,10/E:(2,3)(4,5)(6,7)(8,9)/rA:20nCCCCCCCCCONCNCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s9;s11;s7d12;s12;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11BrN2O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.77323 |
Area: | 471.501 |
Solvation: | -2.01431 |
Coulombic: | -28.7492 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 327.175 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.05 |
LogP (Chemaxon): | 4.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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