ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6929114

Chemical ID:

6929114

Name [?]:

N-[[4-(o-tolylmethoxy)phenyl]methyleneamino]benzamide

SMILES [?]:

Cc1ccccc1COc2ccc(cc2)C=NNC(=O)c3ccccc3

InChi [?]:

InChI=1/C22H20N2O2/c1-17-7-5-6-10-20(17)16-26-21-13-11-18(12-14-21)15-23-24-22(25)19-8-3-2-4-9-19/h2-15H,16H2,1H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,24,23,25,4,5,3,22,26,6,12,14,11,15,16,8,2,13,21,7,10,19,17,18,20,9/E:(3,4)(8,9)(11,12)(13,14)/rA:26nCCCCCCCCOCCCCCCCNNCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₀N₂O₂
All Atoms:	46
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3459
Area:	597.281
Solvation:	-4.58616
Coulombic:	-30.0477

Bond Count [?]

All:	28
Single:	17
Double:	11
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	344.406
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.06
LogP (Chemaxon):	5.23

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