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canSAR848613
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NAMES
    SMILES
    COCCOCO[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12
    InChI
    InChI=1S/C19H22N2O8S/c1-12(29-11-27-8-7-26-2)16-17(22)20-15(10-30-18(16)20)19(23)28-9-13-3-5-14(6-4-13)21(24)25/h3-6,10,12,16,18H,7-9,11H2,1-2H3/t12-,16+,18+/m1/s1
    MOLECULAR FORMULA
    C19H22N2O8S
    CROSS REFERENCES
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    canSAR848613

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 438.11
    AlogP 2.04
    HBond donors 0
    HBond acceptors 10
    Atoms 52
    Contains toxicophore Yes
    Contains PAINS No
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR848613.