Geometry & MOs

Info

ID:	425824
PubChem CID:	135128187
Reduced:	O6S6N18C67H82 (1)
Stoich.:	A6B6C18D67E82 (1)
Weight, g/mol:	327.148396
ΔH_f, kcal/mol:	-100.0
Dipole, Da:	13.47
IP(EA), eV:	-8.34(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(4-aminophenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine

Drug info:

Smile

CC1(CCC(CC1)NC2=NC(=NC3=C2SC=C3)NC4=CC(=CS4)C(=O)NC5CCN(CC5)C6=CC7=C(S6)C(=NC(=N7)NC8=CC(=CS8)C(=O)N[C@@H]9CCN(C9)C1=CC2=C(S1)C(=NC(=N2)NC1=CC(=CS1)C(=O)N[C@H]1CCNC1)NC1CCC(CC1)(C)O)NC1CCC(CC1)(C)O)O

DOS

IR

Vibrations