Geometry & MOs

Info

ID:	141839
PubChem CID:	52936627
Reduced:	O3N10C42H46 (1)
Stoich.:	A3B10C42D46 (1)
Weight, g/mol:	397.21139
ΔH_f, kcal/mol:	3.43
Dipole, Da:	4.3
IP(EA), eV:	-8.66(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1=CC=C(C=C1)CNC(=O)[C@H](CC2=CC=C(C=C2)N=C(N)N)NC(=O)[C@H](CC3=CC=C(C=C3)C4=CC=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)N=C(N)N)N

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1=CC=C(C=C1)CNC(=O)[C@H](CC2=CC=C(C=C2)N=C(N)N)NC(=O)[C@H](CC3=CC=C(C=C3)C4=CC=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)N=C(N)N)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):