Geometry & MOs

Info

ID:	423400
PubChem CID:	135119430
Reduced:	NSO3C20H25 (1)
Stoich.:	ABC3D20E25 (1)
Weight, g/mol:	343.200825
ΔH_f, kcal/mol:	-108.8
Dipole, Da:	5.69
IP(EA), eV:	-9.35(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(1,2-dimethylpyrrol-3-yl)methanone

Drug info:

PubChemData

Smile

CC[C@]1(CCC[C@H]2[C@@H]1CN(C2)S(=O)(=O)C3=CC=CC4=CC=CC=C43)O

DOS

IR

Vibrations