ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7407002

Chemical ID:

7407002

Name [?]:

N-[(2-hydroxy-3-quinolyl)methyl]-N-(2-methoxyethyl)benzamide

SMILES [?]:

COCCN(Cc1cc2ccccc2nc1O)C(=O)c3ccccc3

InChi [?]:

InChI=1/C20H20N2O3/c1-25-12-11-22(20(24)15-7-3-2-4-8-15)14-17-13-16-9-5-6-10-18(16)21-19(17)23/h2-10,13H,11-12,14H2,1H3,(H,21,23)

InChi Info:

AuxInfo=1/1/N:1,23,22,24,11,12,21,25,10,13,4,3,8,6,20,9,7,14,16,18,15,5,17,19,2/E:(3,4)(7,8)/rA:25nCOCCNCCCCCCCCCNCOCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;s11;d12;s9s13;d14;d7s15;s16;s5;d18;s18;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀N₂O₃
All Atoms:	45
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	8.83184
Area:	526.615
Solvation:	-4.33352
Coulombic:	-49.5727

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	336.384
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.51
LogP (Chemaxon):	3.31

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