Geometry & MOs

Info

ID:	355939
PubChem CID:	127290791
Reduced:	O2N3C16H19 (1)
Stoich.:	A2B3C16D19 (1)
Weight, g/mol:	395.187878
ΔH_f, kcal/mol:	-37.46
Dipole, Da:	7.06
IP(EA), eV:	-8.95(0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(oxan-3-yl)urea

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C=CC=C2NC(=O)N3CCOC(C3)C#N

DOS

IR

Vibrations