Geometry & MOs

Info

ID:	185927
PubChem CID:	77369739
Reduced:	SN2O3C23H36 (1)
Stoich.:	AB2C3D23E36 (1)
Weight, g/mol:	453.189986
ΔH_f, kcal/mol:	-129.6
Dipole, Da:	5.72
IP(EA), eV:	-8.83(0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[2-[(3-acetylphenyl)carbamoylamino]-3-hydroxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid

Drug info:

PubChemData

Smile

CC1=C2CCC3C(C2(CCC1=NNS(=O)(=O)C)C)CCC4(C3CCC4(C=C)O)C

DOS

IR

Vibrations