ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6719493

Chemical ID:

6719493

Name [?]:

2-furyl-(8-hydroxy-8-aza-10-azoniabicyclo[5.3.0]deca-9,11-dien-9-yl)-methanone

SMILES [?]:

c1cc(oc1)C(=O)c2[nH+]c3c(n2O)CCCCC3

InChi [?]:

InChI=1/C13H14N2O3/c16-12(11-7-4-8-18-11)13-14-9-5-2-1-3-6-10(9)15(13)17/h4,7-8,17H,1-3,5-6H2/p+1

InChi Info:

AuxInfo=1/1/N:16,17,15,1,18,14,2,5,10,11,3,6,8,9,12,7,13,4/rA:18nCCCOCCOCN+CCNOCCCCC/rB:s1;d2;s3;d1s4;s3;d6;s6;d8;s9;d10;s8s11;s12;s11;s14;s15;s16;s10s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅N₂O₃₊
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	-20.41
Area:	414.709
Solvation:	-30.7777
Coulombic:	-27.7135

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	247.27
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	1.25
LogP (Chemaxon):	-2.0

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