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Chemical ID: 4225292
Chemical ID:
4225292
Name [?]:
4-(4-bromobenzoyl)-5-(4-chlorophenyl)-3-hydroxy-1-methyl-5H-pyrrol-2-one
SMILES [?]:
CN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H13BrClNO3/c1-21-15(10-4-8-13(20)9-5-10)14(17(23)18(21)24)16(22)11-2-6-12(19)7-3-11/h2-9,15,23H,1H3
InChi Info:
AuxInfo=1/0/N:1,12,16,19,23,13,15,20,22,18,11,14,21,4,3,9,5,6,17,24,2,10,8,7/E:(2,3)(4,5)(6,7)(8,9)/rA:24cCNCCCCOOCOCCCCCCBrCCCCCCCl/rB:s1;s2;s3;d4;s2s5;d6;s5;s4;d9;s9;s11;d12;s13;d14;d11s15;s14;s3;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13BrClNO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0584 |
Area: | 547.868 |
Solvation: | -3.63833 |
Coulombic: | -44.5981 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 406.657 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.62 |
LogP (Chemaxon): | 3.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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