Geometry & MOs

Info

ID:	138352
PubChem CID:	52352680
Reduced:	O2N3C23H26 (1)
Stoich.:	A2B3C23D26 (1)
Weight, g/mol:	375.194677
ΔH_f, kcal/mol:	30.14
Dipole, Da:	3.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.803552
Charge, e:	0

Chem-info

IUPAC name:

3-[[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]acetyl]amino]-N-ethylbenzamide

Drug info:

PubChemData

Smile

CCNC(=O)C1=CC(=CC=C1)NC(=O)C[NH+](CC#C)[C@@H]2CCC3=CC=CC=C23

DOS

IR

Vibrations