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Chemical ID: 5693547
Chemical ID:
5693547
Name [?]:
[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(1H-pyridin-5-ylmethyl)pyrrolidin-3-ylidene]-phenyl-methanolate
SMILES [?]:
COc1ccc(cc1OC)C2C(=C(c3ccccc3)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4
InChi [?]:
InChI=1/C25H22N2O5/c1-31-19-11-10-18(13-20(19)32-2)22-21(23(28)17-8-4-3-5-9-17)24(29)25(30)27(22)15-16-7-6-12-26-14-16/h3-14,22,28H,15H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,10,17,16,18,29,28,15,19,5,4,30,7,32,26,27,14,6,3,8,12,11,13,21,23,31,25,20,22,24,2,9/E:(4,5)(8,9)/rA:32cCOCCCCCCOCCCCCCCCCCO-COCONCCCCCN+C/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;w12;s13;s14;d15;s16;d17;d14s18;s13;s12;d21;s21;d23;s11s23;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -46.2611 |
Area: | 619.253 |
Solvation: | -61.7425 |
Coulombic: | -37.5286 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 430.453 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.57 |
LogP (Chemaxon): | 1.26 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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