4-(4-{[(2-Chloroethyl)(nitroso)carbamoyl]amino}phenyl)butanoic acid
Basic information
- CAS
13909-31-4- Standard SMILES
O=NN(CCCl)C(=O)Nc1ccc(CCCC(=O)O)cc1- InChIKey
GFLLSHFWZAVKQJ-UHFFFAOYSA-N- Molecular formula
- C13H16ClN3O4
- Average molar mass
- 313.74 g/mol
- Monoisotopic mass
- 313.0829337
Names & identifiers
- Preferred name
- 4-(4-{[(2-Chloroethyl)(nitroso)carbamoyl]amino}phenyl)butanoic acid
- IUPAC
- 4-[4-[[2-chloroethyl(nitroso)carbamoyl]amino]phenyl]butanoic acid
Names & synonyms
13909-31-44-(4-{[(2-chloroethyl)(nitroso)carbamoyl]amino}phenyl)butanoic acidNSC89206DTXSID00293394NSC-89206
Database identifiers
- CAS
13909-31-4- PubChem CID
- 259336
- DTXSID
DTXSID00293394
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 99.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 359
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Compound notes
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