ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3957921

Chemical ID:

3957921

Name [?]:

2-(4-benzo[1,3]dioxol-5-yl-4-hydroxy-1-piperidyl)acetamide

SMILES [?]:

c1cc2c(cc1C3(CCN(CC3)CC(=O)N)O)OCO2

InChi [?]:

InChI=1/C14H18N2O4/c15-13(17)8-16-5-3-14(18,4-6-16)10-1-2-11-12(7-10)20-9-19-11/h1-2,7,18H,3-6,8-9H2,(H2,15,17)

InChi Info:

AuxInfo=1/1/N:1,2,8,12,9,11,5,13,19,6,3,4,14,7,16,10,15,17,20,18/E:(3,4)(5,6)/rA:20nCCCCCCCCCNCCCCONOOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s7s11;s10;s13;d14;s14;s7;s4;s18;s3s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₈N₂O₄
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	6.23534
Area:	454.367
Solvation:	-5.12383
Coulombic:	-62.4697

Bond Count [?]

All:	22
Single:	18
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	278.304
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	-0.23
LogP (Chemaxon):	-0.42

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