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Chemical ID: 4206770
Chemical ID:
4206770
Name [?]:
4-(4-chlorobenzoyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3ccncc3
InChi [?]:
InChI=1/C20H20ClN3O3/c1-23(2)11-12-24-17(13-7-9-22-10-8-13)16(19(26)20(24)27)18(25)14-3-5-15(21)6-4-14/h3-10,17,26H,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,16,20,17,19,23,27,24,26,4,5,22,15,18,8,7,13,9,10,21,25,2,6,14,12,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:27cCNCCCNCCCCOOCOCCCCCCClCCCNCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s7;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20ClN3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.72538 |
Area: | 585.853 |
Solvation: | -4.92094 |
Coulombic: | -52.2487 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 385.844 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.42 |
LogP (Chemaxon): | -1.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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