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Chemical ID: 6507964

Chemical ID:

6507964

Name [?]:

[phenyl-(4-pyridyl)methylene]amino 4-methoxybenzoate

SMILES [?]:

COc1ccc(cc1)C(=O)ON=C(c2ccccc2)c3ccncc3

InChi [?]:

InChI=1/C20H16N2O3/c1-24-18-9-7-17(8-10-18)20(23)25-22-19(15-5-3-2-4-6-15)16-11-13-21-14-12-16/h2-14H,1H3

InChi Info:

AuxInfo=1/0/N:1,17,16,18,15,19,5,7,4,8,21,25,22,24,14,20,6,3,13,9,23,12,10,2,11/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:25nCOCCCCCCCOONCCCCCCCCCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s13;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₆N₂O₃
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	9.71753
Area:	541.268
Solvation:	-3.81418
Coulombic:	-30.6987

Bond Count [?]

All:	27
Single:	16
Double:	11
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	332.353
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.66
LogP (Chemaxon):	3.87

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

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Chemical Mix	Source	External ID	Descriptor	Value