Geometry & MOs

Info

ID:	160825
PubChem CID:	57389903
Reduced:	ON7C31H39 (1)
Stoich.:	AB7C31D39 (1)
Weight, g/mol:	618.310058
ΔH_f, kcal/mol:	40.4
Dipole, Da:	5.72
IP(EA), eV:	-8.63(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-[3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-yl]pyrrolidin-3-amine

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@H](C)NCC1=NC2=C(CC(CC2)(C)C)C(=N1)N3CCOC4=C(C3)C=C(C=C4)C5=CC6=C(N=C5)N=C(N6)C

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@H](C)NCC1=NC2=C(CC(CC2)(C)C)C(=N1)N3CCOC4=C(C3)C=C(C=C4)C5=CC6=C(N=C5)N=C(N6)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):