ET
- Molecular formula
- C21 H20 N3
- Molecular weight (g/mol)
- 314.41
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- ETHIDIUM
- SMILES
- CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N
- Isomeric SMILES
- CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N
- InChI
- InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1
- InChIKey
- QTANTQQOYSUMLC-UHFFFAOYSA-O
- CAS
- 3546-21-2
Chemical & physical properties
- HBA
- 2
- HBD
- 2
- TPSA (Ų)
- 55.92
- cLogP
- 4.13
- Chiral atoms
- 0
- Molar refractivity
- 101.58
- Rings
- 4
- Aromatic rings
- 4
- Fraction Csp³
- 0.1
- Formal charge
- 1
Calculated properties
QED0.332
NPScore0.041845928
SAScore7.967514982