ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5504327

Chemical ID:

5504327

Name [?]:

N-(4-ethylphenyl)-3-(4-hydroxyphenyl)-benzamide

SMILES [?]:

CCc1ccc(cc1)NC(=O)c2cccc(c2)c3ccc(cc3)O

InChi [?]:

InChI=1/C21H19NO2/c1-2-15-6-10-19(11-7-15)22-21(24)18-5-3-4-17(14-18)16-8-12-20(23)13-9-16/h3-14,23H,2H2,1H3,(H,22,24)

InChi Info:

AuxInfo=1/1/N:1,2,14,15,13,4,8,19,23,5,7,20,22,17,3,18,16,12,6,21,10,9,24,11/E:(6,7)(8,9)(10,11)(12,13)/rA:24nCCCCCCCCNCOCCCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉NO₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7101
Area:	547.549
Solvation:	-2.97861
Coulombic:	-40.4671

Bond Count [?]

All:	26
Single:	16
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	317.381
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	5.43
LogP (Chemaxon):	5.37

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