Geometry & MOs

Info

ID:	309947
PubChem CID:	126569359
Reduced:	ClN4O4C14H19 (1)
Stoich.:	AB4C4D14E19 (1)
Weight, g/mol:	342.109483
ΔH_f, kcal/mol:	-94.86
Dipole, Da:	4.63
IP(EA), eV:	-10.13(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,4R)-4-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-ethyl-1-methylcyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1(CCC(CC1)NC2=NC(=NC=C2[N+](=O)[O-])Cl)C

DOS

IR

Vibrations