Geometry & MOs

Info

ID:	297864
PubChem CID:	117634768
Reduced:	PN8O9C22H31 (1)
Stoich.:	AB8C9D22E31 (1)
Weight, g/mol:	518.248897
ΔH_f, kcal/mol:	-374.13
Dipole, Da:	12.8
IP(EA), eV:	-9.09(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[(2,3-dimethoxybenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]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

CC[C@@H]1[C@@H](C[C@@H](O1)N2C=NC(=NC2=O)N)OP(=O)(O)OC[C@@H]3[C@@H](C[C@@H](O3)N4C=NC5=C4NC(=NC5=O)C)OCC

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

CC[C@@H]1[C@@H](C[C@@H](O1)N2C=NC(=NC2=O)N)OP(=O)(O)OC[C@@H]3[C@@H](C[C@@H](O3)N4C=NC5=C4NC(=NC5=O)C)OCC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):