ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6398577

Chemical ID:

6398577

Name [?]:

2-(4-chloro-2-methyl-phenoxy)-N-[1-(p-tolyl)ethylideneamino]acetamide

SMILES [?]:

Cc1ccc(cc1)C(=NNC(=O)COc2ccc(cc2C)Cl)C

InChi [?]:

InChI=1/C18H19ClN2O2/c1-12-4-6-15(7-5-12)14(3)20-21-18(22)11-23-17-9-8-16(19)10-13(17)2/h4-10H,11H2,1-3H3,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,21,23,3,7,4,6,17,16,19,13,2,20,8,5,18,15,11,22,9,10,12,14/E:(4,5)(6,7)/rA:23nCCCCCCCCNNCOCOCCCCCCCClC/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s20;s18;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉ClN₂O₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.96249
Area:	562.104
Solvation:	-5.0901
Coulombic:	-26.8998

Bond Count [?]

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

Chemical Properties

Molecular Weight:	330.808
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.11
LogP (Chemaxon):	4.1

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