ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4149947

Chemical ID:

4149947

Name [?]:

2-(4-chlorophenoxy)-N-[(3-methoxyphenyl)methyleneamino]propanamide

SMILES [?]:

CC(C(=O)NN=Cc1cccc(c1)OC)Oc2ccc(cc2)Cl

InChi [?]:

InChI=1/C17H17ClN2O3/c1-12(23-15-8-6-14(18)7-9-15)17(21)20-19-11-13-4-3-5-16(10-13)22-2/h3-12H,1-2H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,15,10,9,11,19,21,18,22,13,7,2,8,20,17,12,3,23,6,5,4,14,16/E:(6,7)(8,9)/rA:23cCCCONNCCCCCCCOCOCCCCCCCl/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;s2;s16;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇ClN₂O₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	7.70696
Area:	555.864
Solvation:	-6.18962
Coulombic:	-34.3067

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	332.781
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.74
LogP (Chemaxon):	3.82

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