Geometry & MOs

Info

ID:	59527
PubChem CID:	24875249
Reduced:	N2O2F3H14C15 (2)
Stoich.:	A2B2C3D14E15 (2)
Weight, g/mol:	555.209339
ΔH_f, kcal/mol:	-430.26
Dipole, Da:	3.65
IP(EA), eV:	-8.99(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]pyrimidine-2-carboxamide

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)N1C2=CC=CC=C2CC[C@H](C1=O)NC(=O)[C@@H](CC3=CC=CC=C3OC(F)(F)F)NC(=O)C4=NC=C(C=C4)C(F)(F)F

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)N1C2=CC=CC=C2CC[C@H](C1=O)NC(=O)[C@@H](CC3=CC=CC=C3OC(F)(F)F)NC(=O)C4=NC=C(C=C4)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):