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Chemical ID: 4190903
Chemical ID:
4190903
Name [?]:
4-(4-bromobenzoyl)-5-(4-dimethylaminophenyl)-3-hydroxy-1-methyl-5H-pyrrol-2-one
SMILES [?]:
CN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3ccc(cc3)N(C)C
InChi [?]:
InChI=1/C20H19BrN2O3/c1-22(2)15-10-6-12(7-11-15)17-16(19(25)20(26)23(17)3)18(24)13-4-8-14(21)9-5-13/h4-11,17,25H,1-3H3
InChi Info:
AuxInfo=1/0/N:25,26,1,12,16,19,23,13,15,20,22,18,11,14,21,4,3,9,5,6,17,24,2,10,8,7/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:26cCNCCCCOOCOCCCCCCBrCCCCCCNCC/rB:s1;s2;s3;d4;s2s5;d6;s5;s4;d9;s9;s11;d12;s13;d14;d11s15;s14;s3;s18;d19;s20;d21;d18s22;s21;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19BrN2O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3231 |
Area: | 577.866 |
Solvation: | -4.12355 |
Coulombic: | -49.7861 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 415.281 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.21 |
LogP (Chemaxon): | 2.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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