Geometry & MOs

Info

ID:	252353
PubChem CID:	103110737
Reduced:	O3N4C12H18 (1)
Stoich.:	A3B4C12D18 (1)
Weight, g/mol:	282.184447
ΔH_f, kcal/mol:	-0.47
Dipole, Da:	4.48
IP(EA), eV:	-9.13(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3-amino-2-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1[N+](=O)[O-])CNCC(C)/C(=N/O)/N

DOS

IR

Vibrations