Geometry & MOs

Info

ID:	435745
PubChem CID:	135192303
Reduced:	Cl2O4N9H27C30 (1)
Stoich.:	A2B4C9D27E30 (1)
Weight, g/mol:	597.157055
ΔH_f, kcal/mol:	23.27
Dipole, Da:	5.37
IP(EA), eV:	-9.58(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(9R,13S)-13-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-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

C[C@@H]1CCCC[C@@H](C2=NC=CC(=C2)N3C(=NC1=O)C=C(N3)C(=O)OC)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N6C=C(N=N6)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

C[C@@H]1CCCC[C@@H](C2=NC=CC(=C2)N3C(=NC1=O)C=C(N3)C(=O)OC)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N6C=C(N=N6)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):