Geometry & MOs

Info

ID:	422288
PubChem CID:	135117560
Reduced:	NO5C16H29 (1)
Stoich.:	AB5C16D29 (1)
Weight, g/mol:	368.121545
ΔH_f, kcal/mol:	-262.08
Dipole, Da:	3.13
IP(EA), eV:	-9.45(0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[5-(difluoromethyl)-1H-pyrazol-3-yl]methanone

Drug info:

PubChemData

Smile

CCOC(C)(C)C(=O)N1CCC2(CC1)[C@H]([C@](CCO2)(C)O)O

DOS

IR

Vibrations