Geometry & MOs

Info

ID:	305815
PubChem CID:	124970505
Reduced:	O2N5C24H31 (1)
Stoich.:	A2B5C24D31 (1)
Weight, g/mol:	338.256943
ΔH_f, kcal/mol:	-63.66
Dipole, Da:	4.43
IP(EA), eV:	-9.09(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1-hydroxycyclohexyl)-1-[(4R)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)CC(=O)N2CCC3=C(C2)C(=NC(=N3)[C@@H]4CCN(C4)C(=O)C)NC)C

DOS

IR

Vibrations