ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3966179

Chemical ID:

3966179

Name [?]:

2-dimethylaminoethyl 2-(1-hydroxycyclopentyl)-2-phenyl-acetate

SMILES [?]:

CN(C)CCOC(=O)C(c1ccccc1)C2(CCCC2)O

InChi [?]:

InChI=1/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,13,12,14,18,19,11,15,17,20,4,5,10,9,7,16,2,8,21,6/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:21cCNCCCOCOCCCCCCCCCCCCO/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s9;s16;s17;s18;s16s19;s16;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₅NO₃
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	8.81979
Area:	493.388
Solvation:	-3.51492
Coulombic:	-41.9588

Bond Count [?]

All:	22
Single:	18
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	291.385
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.39
LogP (Chemaxon):	2.17

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