ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6628113

Chemical ID:

6628113

Name [?]:

N'-[(4-methoxyphenyl)methyleneamino]-N-(o-tolyl)oxamide

SMILES [?]:

Cc1ccccc1NC(=O)C(=O)NN=Cc2ccc(cc2)OC

InChi [?]:

InChI=1/C17H17N3O3/c1-12-5-3-4-6-15(12)19-16(21)17(22)20-18-11-13-7-9-14(23-2)10-8-13/h3-11H,1-2H3,(H,19,21)(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,23,4,5,3,6,17,21,18,20,15,2,16,19,7,9,11,14,8,13,10,12,22/E:(7,8)(9,10)/rA:23nCCCCCCCNCOCONNCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇N₃O₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.13825
Area:	525.626
Solvation:	-4.00241
Coulombic:	-51.9195

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	311.335
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.17
LogP (Chemaxon):	2.54

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