ChemDB: Chemical Search
Download
Chemical ID: 5268180
Chemical ID:
5268180
Name [?]:
5-(4-bromophenyl)-1-(3-dimethylaminopropyl)-3-hydroxy-4-(4-pyridylcarbonyl)-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccncc2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C21H22BrN3O3/c1-24(2)12-3-13-25-18(14-4-6-16(22)7-5-14)17(20(27)21(25)28)19(26)15-8-10-23-11-9-15/h4-11,18,27H,3,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,5,23,27,24,26,17,21,18,20,4,6,22,16,25,9,8,14,10,11,28,19,2,7,15,13,12/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:28cCNCCCCNCCCCOOCOCCCNCCCCCCCCBr/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s8;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22BrN3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1036 |
Area: | 600.664 |
Solvation: | -4.91295 |
Coulombic: | -51.8418 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 444.322 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.96 |
LogP (Chemaxon): | -1.18 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|