ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4942558

Chemical ID:

4942558

Name [?]:

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

SMILES [?]:

c1cn(c(n1)[N+](=O)[O-])CC(CN2CC2)O

InChi [?]:

InChI=1/C8H12N4O3/c13-7(5-10-3-4-10)6-11-2-1-9-8(11)12(14)15/h1-2,7,13H,3-6H2

InChi Info:

AuxInfo=1/0/N:1,2,13,14,11,9,10,4,5,12,3,6,15,7,8/E:(3,4)(14,15)/CRV:12.5/rA:15cCCNCNN+OO-CCCNCCO/rB:d1;s2;s3;s1d4;s4;d6;s6;s3;s9;s10;s11;s12;s12s13;s10;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₈H₁₂N₄O₃
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	1

ZAP Information [?]

Total:	0.810447
Area:	384.276
Solvation:	-8.79646
Coulombic:	-50.2433

Bond Count [?]

All:	16
Single:	13
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	212.206
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	-0.82
LogP (Chemaxon):	0.29

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