ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6420910

Chemical ID:

6420910

Name [?]:

1-(2-nitroimidazol-1-yl)-3-(1-piperidyl)propan-2-ol

SMILES [?]:

c1cn(c(n1)[N+](=O)[O-])CC(CN2CCCCC2)O

InChi [?]:

InChI=1/C11H18N4O3/c16-10(8-13-5-2-1-3-6-13)9-14-7-4-12-11(14)15(17)18/h4,7,10,16H,1-3,5-6,8-9H2

InChi Info:

AuxInfo=1/0/N:15,14,16,1,13,17,2,11,9,10,4,5,12,3,6,18,7,8/E:(2,3)(5,6)(17,18)/CRV:15.5/rA:18cCCNCNN+OO-CCCNCCCCCO/rB:d1;s2;s3;s1d4;s4;d6;s6;s3;s9;s10;s11;s12;s13;s14;s15;s12s16;s10;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₈N₄O₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	2.34435
Area:	433.279
Solvation:	-8.48762
Coulombic:	-51.0558

Bond Count [?]

All:	19
Single:	16
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	254.286
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	0.25
LogP (Chemaxon):	1.19

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