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Chemical ID: 5693547

COc1ccc(cc1OC)C2C(=C(c3ccccc3)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4

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.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value