Geometry & MOs

Info

ID:	421777
PubChem CID:	135116600
Reduced:	O5N7C33H43 (1)
Stoich.:	A5B7C33D43 (1)
Weight, g/mol:	364.201159
ΔH_f, kcal/mol:	-168.69
Dipole, Da:	11.03
IP(EA), eV:	-8.69(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

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

C[C@@H]1C(=O)N[C@H](C(=O)N(CC(=O)N[C@H](C(=O)NCCCN1C(=O)CC2=CN=C3N2C=CC=C3C)CC4=CC=CC=C4)C)C(C)C

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

C[C@@H]1C(=O)N[C@H](C(=O)N(CC(=O)N[C@H](C(=O)NCCCN1C(=O)CC2=CN=C3N2C=CC=C3C)CC4=CC=CC=C4)C)C(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):