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Chemical ID: 4419379
Chemical ID:
4419379
Name [?]:
1-(2-diethylaminoethyl)-3-hydroxy-4-(4-methylbenzoyl)-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)C)c3ccncc3
InChi [?]:
InChI=1/C23H27N3O3/c1-4-25(5-2)14-15-26-20(17-10-12-24-13-11-17)19(22(28)23(26)29)21(27)18-8-6-16(3)7-9-18/h6-13,20,28H,4-5,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,23,2,4,19,21,18,22,25,29,26,28,6,7,20,24,17,10,9,15,11,12,27,3,8,16,14,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:29cCCNCCCCNCCCCOOCOCCCCCCCCCCNCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s9;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8723 |
Area: | 623.26 |
Solvation: | -4.70922 |
Coulombic: | -52.5367 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 393.479 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.08 |
LogP (Chemaxon): | -0.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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