Geometry & MOs

Info

ID:	308916
PubChem CID:	126531852
Reduced:	ClO2F3N4C28H28 (1)
Stoich.:	AB2C3D4E28F28 (1)
Weight, g/mol:	544.185288
ΔH_f, kcal/mol:	-172.3
Dipole, Da:	5.81
IP(EA), eV:	-9.09(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]-2,2-difluoroethyl]-4-fluorophenyl]propan-2-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

CC1=C(C(=C2C=C(C=CC2=N1)C3=CN=C(N=C3)C(C)(C)O)N[C@@H](C4=C(C=CC(=C4)C(C)(C)O)F)C(F)F)Cl

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(=C2C=C(C=CC2=N1)C3=CN=C(N=C3)C(C)(C)O)N[C@@H](C4=C(C=CC(=C4)C(C)(C)O)F)C(F)F)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):