Geometry & MOs

Info

ID:	73315
PubChem CID:	48417412
Reduced:	O2N4H14C17 (1)
Stoich.:	A2B4C14D17 (1)
Weight, g/mol:	401.152161
ΔH_f, kcal/mol:	41.85
Dipole, Da:	4.42
IP(EA), eV:	-8.85(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(O2)CCC(=O)N3C(=C(C=N3)C#N)N

DOS

IR

Vibrations