ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6668332

Chemical ID:

6668332

Name [?]:

ethyl 4-[(2-hydroxy-3-methoxy-phenyl)methylamino]benzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)NCc2cccc(c2O)OC

InChi [?]:

InChI=1/C17H19NO4/c1-3-22-17(20)12-7-9-14(10-8-12)18-11-13-5-4-6-15(21-2)16(13)19/h4-10,18-19H,3,11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,2,16,15,17,7,11,8,10,13,6,14,9,18,19,4,12,20,5,21,3/E:(7,8)(9,10)/rA:22nCCOCOCCCCCCNCCCCCCCOOC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;s13;s14;d15;s16;d17;d14s18;s19;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉NO₄
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.7184
Area:	528.774
Solvation:	-4.50096
Coulombic:	-56.0839

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	301.337
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.25
LogP (Chemaxon):	2.75

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