Basic information
- Standard SMILES
COC(=O)c1ccc(CNC(=N)N)cc1.O.O- InChIKey
NTRZTEIRFMYHSU-UHFFFAOYSA-N- Molecular formula
- C10H17N3O4
- Average molar mass
- 243.26 g/mol
- Monoisotopic mass
- 243.12190603
Names & identifiers
- Preferred name
- 4-Guanidinomethyl-benzoic acid methyl ester dihydrate
- IUPAC
- methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate
Names & synonyms
SCHEMBL211633NTRZTEIRFMYHSU-UHFFFAOYSA-N4-guanidinomethyl-benzoic acid methyl ester dihydrate
Database identifiers
- PubChem CID
- 66622428
Properties
Computed structural properties
- Topological polar surface area
- 92.7 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 241
Related reactions
4 records
Compound notes
Loading…