Geometry & MOs

Info

ID:	49800
PubChem CID:	11533843
Reduced:	S2N4O8C21H30 (1)
Stoich.:	A2B4C8D21E30 (1)
Weight, g/mol:	530.221243
ΔH_f, kcal/mol:	-293.05
Dipole, Da:	2.06
IP(EA), eV:	-8.9(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[6-amino-5-cyano-2-[[6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyridin-2-yl]methylsulfanyl]pyrimidin-4-yl]phenyl]acetamide

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)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)C3CCNCC3.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

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)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)C3CCNCC3.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):