Geometry & MOs

Info

ID:	422888
PubChem CID:	135118571
Reduced:	ClN2O3C18H25 (1)
Stoich.:	AB2C3D18E25 (1)
Weight, g/mol:	355.212058
ΔH_f, kcal/mol:	-147.3
Dipole, Da:	5.15
IP(EA), eV:	-9.07(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

C[C@@]1(CC2(CCNCC2)OC[C@@H]1O)NC(=O)CC3=CC=CC=C3Cl

DOS

IR

Vibrations