ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5113793

Chemical ID:

5113793

Name [?]:

4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine

SMILES [?]:

c1c(n(cn1)CCN2CCOCC2)[N+](=O)[O-]

InChi [?]:

InChI=1/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2

InChi Info:

AuxInfo=1/0/N:7,6,9,13,10,12,1,4,2,5,8,3,14,15,16,11/E:(3,4)(5,6)(14,15)/CRV:13.5/rA:16nCCNCNCCNCCOCCN+OO-/rB:d1;s2;s3;s1d4;s3;s6;s7;s8;s9;s10;s11;s8s12;s2;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₉H₁₄N₄O₃
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	2.33396
Area:	391.08
Solvation:	-7.44305
Coulombic:	-38.9693

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	226.233
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	-0.34
LogP (Chemaxon):	-0.47

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