Geometry & MOs

Info

ID:	218009
PubChem CID:	85088735
Reduced:	OC4H6 (6)
Stoich.:	AB4C6 (6)
Weight, g/mol:	420.284889
ΔH_f, kcal/mol:	-256.19
Dipole, Da:	7.35
IP(EA), eV:	-9.6(-1.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol

Drug info:

PubChemData

Smile

COC1=CC(=O)C(=C(C1=O)CCCCCCC=CCCCCCCCCC(=O)O)O

DOS

IR

Vibrations