Geometry & MOs

Info

ID:	279594
PubChem CID:	103844420
Reduced:	ClO2N3C12H20 (1)
Stoich.:	AB2C3D12E20 (1)
Weight, g/mol:	277.215413
ΔH_f, kcal/mol:	-80.97
Dipole, Da:	5.1
IP(EA), eV:	-8.96(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-ethyl-2-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]butan-1-ol

Drug info:

PubChemData

Smile

CCC(CC)(CNC1=C(C(=O)N(N=C1)C)Cl)CO

DOS

IR

Vibrations