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Chemical ID: 5413092

COc1cc(cc(c1OC)OC)C=C2CCc3c2nc4ccccc4c3C(=O)OCC#N

Chemical ID:

5413092

Name [?]:

None

SMILES [?]:

COc1cc(cc(c1OC)OC)C=C2CCc3c2nc4ccccc4c3C(=O)OCC#N

InChi [?]:

InChI=1/C25H22N2O5/c1-29-20-13-15(14-21(30-2)24(20)31-3)12-16-8-9-18-22(25(28)32-11-10-26)17-6-4-5-7-19(17)27-23(16)18/h4-7,12-14H,8-9,11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,12,10,23,22,24,21,15,16,31,30,13,4,6,5,14,25,17,20,3,7,26,18,8,27,32,19,28,2,11,9,29/E:(1,2)(13,14)(20,21)(29,30)/rA:32nCOCCCCCCOCOCCCCCCCNCCCCCCCCOOCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;s15;s16;s14s17;d18;s19;s20;d21;s22;d23;d20s24;d17s25;s26;d27;s27;s29;s30;t31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂N₂O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.0881
Area:	667.705
Solvation:	-7.60452
Coulombic:	-49.8918

Bond Count [?]

All:	35
Single:	24
Double:	10
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	430.453
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.02
LogP (Chemaxon):	3.54

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value