ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5281344

Chemical ID:

5281344

Name [?]:

1-(2,6-dichlorophenyl)-3-(1-ethoxyethylidene)indolin-2-one

SMILES [?]:

CCOC(=C1c2ccccc2N(C1=O)c3c(cccc3Cl)Cl)C

InChi [?]:

InChI=1/C18H15Cl2NO2/c1-3-23-11(2)16-12-7-4-5-10-15(12)21(18(16)22)17-13(19)8-6-9-14(17)20/h4-10H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,23,2,8,9,18,7,17,19,10,4,6,16,20,11,5,15,13,22,21,12,14,3/E:(8,9)(13,14)(19,20)/rA:23nCCOCCCCCCCCNCOCCCCCCClClC/rB:s1;s2;s3;w4;s5;s6;d7;s8;d9;d6s10;s11;s5s12;d13;s12;s15;d16;s17;d18;d15s19;s20;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅Cl₂NO₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7449
Area:	519.912
Solvation:	-2.25294
Coulombic:	-26.8157

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	3
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	348.223
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.0
LogP (Chemaxon):	3.44

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