Geometry & MOs

Info

ID:	370770
PubChem CID:	127340550
Reduced:	SN3O3C21H25 (1)
Stoich.:	AB3C3D21E25 (1)
Weight, g/mol:	387.182588
ΔH_f, kcal/mol:	-55.07
Dipole, Da:	3.87
IP(EA), eV:	-8.88(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone

Drug info:

PubChemData

Smile

C1CCC(C1)N2CCCN(CC2)C(=O)C3=CN=C(S3)C4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations