ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5603484

Chemical ID:

5603484

Name [?]:

2-(4-chloro-2-methyl-phenoxy)-N-(p-tolylmethyleneamino)acetamide

SMILES [?]:

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

InChi [?]:

InChI=1/C17H17ClN2O2/c1-12-3-5-14(6-4-12)10-19-20-17(21)11-22-16-8-7-15(18)9-13(16)2/h3-10H,11H2,1-2H3,(H,20,21)

InChi Info:

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

Chemical Details

Atom Count

Formula:	C₁₇H₁₇ClN₂O₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.29836
Area:	540.979
Solvation:	-5.22611
Coulombic:	-26.7669

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	316.782
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.96
LogP (Chemaxon):	4.47

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