Geometry & MOs

Info

ID:	39271
PubChem CID:	8140026
Reduced:	ClN2O2C19H24 (1)
Stoich.:	AB2C2D19E24 (1)
Weight, g/mol:	424.296402
ΔH_f, kcal/mol:	-35.67
Dipole, Da:	3.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.993978
Charge, e:	1

Chem-info

IUPAC name:

[2-[[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]methyl]phenyl]methyl-dimethylazanium

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OCC(=O)NCC2=CC=CC=C2C[NH+](C)C)Cl

DOS

IR

Vibrations