Geometry & MOs

Info

ID:	435831
PubChem CID:	135192528
Reduced:	ClFO3N9C30H33 (1)
Stoich.:	ABC3D9E30F33 (1)
Weight, g/mol:	653.24412
ΔH_f, kcal/mol:	-33.25
Dipole, Da:	7.05
IP(EA), eV:	-8.7(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

13-[4-[2-[amino-[(Z)-2-amino-3-hydroxy-3-methylbut-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

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

CCO/C(=C/N(C1=C(C(=C(C=C1)Cl)F)C2=CC(=O)N(C=N2)C3CCCC(C(=O)NC4=C(C5=CC3=NC=C5)N(N=C4)C)C)N)/N

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

CCO/C(=C/N(C1=C(C(=C(C=C1)Cl)F)C2=CC(=O)N(C=N2)C3CCCC(C(=O)NC4=C(C5=CC3=NC=C5)N(N=C4)C)C)N)/N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):