Geometry & MOs

Info

ID:	363340
PubChem CID:	127310869
Reduced:	OSN7C18H23 (1)
Stoich.:	ABC7D18E23 (1)
Weight, g/mol:	354.216809
ΔH_f, kcal/mol:	82.41
Dipole, Da:	1.98
IP(EA), eV:	-9.0(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-cyclopropylpyrimidin-4-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

CN1C=C(C=N1)CN2CCCN(CC2)C(=O)C3=CN=C(S3)C4=CN(N=C4)C

DOS

IR

Vibrations