Geometry & MOs

Info

ID:	44938
PubChem CID:	10506674
Reduced:	O2N3C15H17 (2)
Stoich.:	A2B3C15D17 (2)
Weight, g/mol:	542.256292
ΔH_f, kcal/mol:	-19.21
Dipole, Da:	8.27
IP(EA), eV:	-9.06(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-2-[[(2S)-2-(benzylcarbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic 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

CC1=C(C(C(=C(N1)C)C(=O)NCCCN2CCC(CC2)(C#N)C3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)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

CC1=C(C(C(=C(N1)C)C(=O)NCCCN2CCC(CC2)(C#N)C3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):