Mrv1652309272007332D 6 5 0 0 0 0 999 V2000 1.1041 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 -0.1874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 4 1 2 0 0 0 0 3 1 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > <DATABASE_ID> CDB004792 > <DATABASE_NAME> CDB > <SMILES> NCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) > <INCHI_KEY> UCMIRNVEIXFBKS-UHFFFAOYSA-N > <FORMULA> C3H7NO2 > <MOLECULAR_WEIGHT> 89.0932 > <EXACT_MASS> 89.047678473 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 13 > <JCHEM_AVERAGE_POLARIZABILITY> 8.617827871827803 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-aminopropanoic acid > <ALOGPS_LOGP> -3.26 > <JCHEM_LOGP> -3.173589452576714 > <ALOGPS_LOGS> 0.74 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.084398800362644 > <JCHEM_PKA_STRONGEST_BASIC> 10.307201201262663 > <JCHEM_POLAR_SURFACE_AREA> 63.32 > <JCHEM_REFRACTIVITY> 20.7028 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.94e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> β alanine > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB004792 > <GENERIC_NAME> beta-Alanine $$$$