ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6522431

Chemical ID:

6522431

Name [?]:

4-cyano-N-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]benzamide

SMILES [?]:

c1cc(ccc1C#N)C(=O)NCC[NH+]2CCOCC2

InChi [?]:

InChI=1/C14H17N3O2/c15-11-12-1-3-13(4-2-12)14(18)16-5-6-17-7-9-19-10-8-17/h1-4H,5-10H2,(H,16,18)/p+1

InChi Info:

AuxInfo=1/1/N:1,5,2,4,12,13,15,19,16,18,7,6,3,9,8,11,14,10,17/E:(1,2)(3,4)(7,8)(9,10)/rA:19nCCCCCCCNCONCCN+CCOCC/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;d9;s9;s11;s12;s13;s14;s15;s16;s17;s14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₈N₃O₂₊
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	-24.0977
Area:	481.417
Solvation:	-36.1332
Coulombic:	0.910789

Bond Count [?]

All:	20
Single:	15
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	260.312
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	0.6
LogP (Chemaxon):	0.4

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