Geometry & MOs

Info

ID:	126079
PubChem CID:	50950575
Reduced:	O3N5C18H19 (1)
Stoich.:	A3B5C18D19 (1)
Weight, g/mol:	353.142265
ΔH_f, kcal/mol:	-51.17
Dipole, Da:	5.6
IP(EA), eV:	-9.3(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

Drug info:

PubChemData

Smile

C1[C@H]2CN(C[C@]2(CN1C3=NC=CC=N3)C(=O)O)C(=O)CC4=CC=CC=N4

DOS

IR

Vibrations