Geometry & MOs

Info

ID:	315927
PubChem CID:	126629455
Reduced:	N6O7C35H50 (1)
Stoich.:	A6B7C35D50 (1)
Weight, g/mol:	521.268985
ΔH_f, kcal/mol:	-289.43
Dipole, Da:	7.16
IP(EA), eV:	-9.15(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-4-(2-methylpropoxy)phenyl]pyridin-3-yl]methyl (2S)-2-amino-3-methylbutanoate

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

CCC1=NC2=C(C=CC(=C2)/C=C/[C@H]([C@H](C)OC(=O)[C@H](C(C)C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H](N3)C(=O)O)C=C1

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

CCC1=NC2=C(C=CC(=C2)/C=C/[C@H]([C@H](C)OC(=O)[C@H](C(C)C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H](N3)C(=O)O)C=C1

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):