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Chemical ID: 5683008
Chemical ID:
5683008
Name [?]:
(4-allyloxyphenyl)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(1H-pyridin-5-ylmethyl)pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
COc1ccc(cc1OC)C2C(=C(c3ccc(cc3)OCC=C)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4
InChi [?]:
InChI=1/C28H26N2O6/c1-4-14-36-21-10-7-19(8-11-21)26(31)24-25(20-9-12-22(34-2)23(15-20)35-3)30(28(33)27(24)32)17-18-6-5-13-29-16-18/h4-13,15-16,25,31H,1,14,17H2,2-3H3
InChi Info:
AuxInfo=1/1/N:23,1,10,22,33,32,15,19,5,16,18,4,34,21,7,36,30,31,14,6,17,3,8,12,11,13,25,27,35,29,24,26,28,2,9,20/E:(7,8)(10,11)/rA:36cCOCCCCCCOCCCCCCCCCCOCCCO-COCONCCCCCN+C/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;d22;s13;s12;d25;s25;d27;s11s27;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26N2O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -44.4051 |
Area: | 705.535 |
Solvation: | -62.0434 |
Coulombic: | -47.1543 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 486.516 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.11 |
LogP (Chemaxon): | 1.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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