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Chemical ID: 7015892
Chemical ID:
7015892
Name [?]:
1-(2-diethylaminoethyl)-4-(3-ethoxybenzoyl)-3-hydroxy-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OCC)c3ccncc3
InChi [?]:
InChI=1/C24H29N3O4/c1-4-26(5-2)14-15-27-21(17-10-12-25-13-11-17)20(23(29)24(27)30)22(28)18-8-7-9-19(16-18)31-6-3/h7-13,16,21,29H,4-6,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,25,2,4,24,19,18,20,27,31,28,30,6,7,22,26,17,21,10,9,15,11,12,29,3,8,16,14,13,23/E:(1,2)(4,5)(10,11)(12,13)/rA:31cCCNCCCCNCCCCOOCOCCCCCCOCCCCCNCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s24;s9;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29N3O4 |
All Atoms: | 60 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9629 |
Area: | 683.618 |
Solvation: | -6.12757 |
Coulombic: | -58.901 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 423.505 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.98 |
LogP (Chemaxon): | -0.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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