Melphalan | SBID = 547 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 66.6 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | -0.5 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 2.0 | ||
| Number of H-Bond Acceptors: | 4.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 1.0 | ||
| 3D Volume/Å3: | 224.8 | ||
| Sum Formula: | C13H18Cl2N2O2 | ||
| M / g/mol: | 305.2 | ||
| Complexity: | 265.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: drug
- Name: Melphalan
- Preferred Abbreviation: Melphalan
- IUPAC Name: (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
- CAS: 148-82-3
- CID: 460612
- InChiKey: SGDBTWWWUNNDEQ-LBPRGKRZSA-N
- InChi: InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1
- CanoSmiles: C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl
- IsoSmiles: C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCCl)CCCl
