ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6631521

c1ccc2c(c1)ccc(c2C=NNC(=O)COc3cccc(c3)Cl)OCc4ccc(cc4)F

Chemical ID:

6631521

Name [?]:

2-(3-chlorophenoxy)-N-[[2-[(4-fluorophenyl)methoxy]-1-naphthyl]methyleneamino]acetamide

SMILES [?]:

c1ccc2c(c1)ccc(c2C=NNC(=O)COc3cccc(c3)Cl)OCc4ccc(cc4)F

InChi [?]:

InChI=1/C26H20ClFN2O3/c27-20-5-3-6-22(14-20)32-17-26(31)30-29-15-24-23-7-2-1-4-19(23)10-13-25(24)33-16-18-8-11-21(28)12-9-18/h1-15H,16-17H2,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,2,20,6,21,19,3,28,32,7,29,31,8,23,11,26,16,27,5,22,30,18,4,10,9,14,24,33,12,13,15,17,25/E:(8,9)(11,12)/rA:33nCCCCCCCCCCCNNCOCOCCCCCCClOCCCCCCCF/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;w11;s12;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s22;s9;s25;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₀ClFN₂O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	9.31332
Area:	697.812
Solvation:	-8.13197
Coulombic:	-38.8661

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	462.9
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	7.35
LogP (Chemaxon):	6.2

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