Geometry & MOs

Info

ID:	225298
PubChem CID:	85756448
Reduced:	BrO2N3H12C16 (1)
Stoich.:	AB2C3D12E16 (1)
Weight, g/mol:	439.18894
ΔH_f, kcal/mol:	6.57
Dipole, Da:	4.03
IP(EA), eV:	-8.93(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Br)NC(=O)NC2=CC=C(C=C2)C3=CN=CO3

DOS

IR

Vibrations