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Chemical ID: 5679318
Chemical ID:
5679318
Name [?]:
(4-butoxy-3-methyl-phenyl)-[1-(2-methoxyethyl)-4,5-dioxo-2-(1H-pyridin-5-yl)pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
CCCCOc1ccc(cc1C)C(=C2C(N(C(=O)C2=O)CCOC)c3ccc[nH+]c3)[O-]
InChi [?]:
InChI=1/C24H28N2O5/c1-4-5-12-31-19-9-8-17(14-16(19)2)22(27)20-21(18-7-6-10-25-15-18)26(11-13-30-3)24(29)23(20)28/h6-10,14-15,21,27H,4-5,11-13H2,1-3H3
InChi Info:
AuxInfo=1/1/N:1,12,24,2,3,27,26,8,7,28,21,4,22,10,30,11,9,25,6,14,15,13,19,17,29,16,31,20,18,23,5/rA:31cCCCCOCCCCCCCCCCNCOCOCCOCCCCCN+CO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s15;s25;d26;s27;d28;d25s29;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -37.3563 |
Area: | 633.015 |
Solvation: | -53.1817 |
Coulombic: | -45.0277 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 424.49 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.6 |
LogP (Chemaxon): | 1.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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