ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5746938

Chemical ID:

5746938

Name [?]:

N-[(2,4-dihydroxyphenyl)methyleneamino]-2-(2,5-dimethylphenoxy)-acetamide

SMILES [?]:

Cc1ccc(c(c1)OCC(=O)NN=Cc2ccc(cc2O)O)C

InChi [?]:

InChI=1/C17H18N2O4/c1-11-3-4-12(2)16(7-11)23-10-17(22)19-18-9-13-5-6-14(20)8-15(13)21/h3-9,20-21H,10H2,1-2H3,(H,19,22)

InChi Info:

AuxInfo=1/1/N:1,23,3,4,16,17,7,19,14,9,2,5,15,18,20,6,10,13,12,22,21,11,8/rA:23nCCCCCCCOCCONNCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s20;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₈N₂O₄
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	6.47345
Area:	539.07
Solvation:	-7.00331
Coulombic:	-56.8212

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	314.336
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	3.53
LogP (Chemaxon):	3.38

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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