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Chemical ID: 5654495
Chemical ID:
5654495
Name [?]:
(4-isobutoxy-3-methyl-phenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-(1H-pyridin-5-ylmethyl)pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
Cc1cc(ccc1OCC(C)C)C(=C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4ccc(cc4)N(=O)=O)[O-]
InChi [?]:
InChI=1/C28H27N3O6/c1-17(2)16-37-23-11-8-21(13-18(23)3)26(32)24-25(20-6-9-22(10-7-20)31(35)36)30(28(34)27(24)33)15-19-5-4-12-29-14-19/h4-14,17,25,32H,15-16H2,1-3H3
InChi Info:
AuxInfo=1/1/N:11,12,1,24,23,29,33,5,30,32,6,25,3,27,21,9,10,2,22,28,4,31,7,14,15,13,19,17,26,16,34,37,20,18,35,36,8/E:(1,2)(6,7)(9,10)(35,36)/CRV:31.5/rA:37cCCCCCCCOCCCCCCCNCOCOCCCCCN+CCCCCCCNOOO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s10;s4;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;d23;s24;d25;d22s26;s15;s28;d29;s30;d31;d28s32;s31;d34;d34;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H27N3O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -46.3031 |
Area: | 689.708 |
Solvation: | -63.5458 |
Coulombic: | -44.543 |
Bond Count [?]
All: | 40 |
Single: | 26 |
Double: | 14 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 501.531 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 4.12 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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