146275-15-2
COTININE N-(4-DEOXY-4,5-DIDEHYDRO)-BETA-D-GLUCURONIDE
NameCOTININE N-(4-DEOXY-4,5-DIDEHYDRO)-BETA-D-GLUCURONIDE
1Identification
【Name】
COTININE N-(4-DEOXY-4,5-DIDEHYDRO)-BETA-D-GLUCURONIDE
【CAS】
【MDL】
MFCD02683299
【English Synonyms】
【Formula】
C16 H18 N2 O7
【MolWeight】
350.325
【Inchi】
InChI=1S/C16H18N2O7/c1-17-7-10(5-13(17)20)9-3-2-4-18(8-9)25-16-14(21)11(19)6-12(24-16)15(22)23/h2-4,6,8,10-11,14,16,19,21H,5,7H2,1H3/t10-,11+,14-,16+/m1/s1
【InChIKey】
InChIKey=SSAWTSQTZPALIC-KTMIJUKYSA-N
【SMILES】
CN1C[C@@H](CC1=O)c2ccc[n+](c2)O[C@H]3[C@@H]([C@H](C=C(O3)C(=O)[O-])O)O
【MOL File】
COTININE N-(4-DEOXY-….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:9
XLogP3:-4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
COTININE N-(4-DEOXY-4,5-DIDEHYDRO)-BETA-D-GLUCURONIDE.cml