BUTYLSCOPOLAMINE

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Synonyms
Status
Molecule Category Free-form
ATC A03BB01
UNII 2Z3E1OF81V
EPA CompTox DTXSID4048145

Structure

InChI Key YBCNXCRZPWQOBR-WVHCHWADSA-N
Smiles CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChI
InChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1/t15-,16-,17-,18+,19-,20+,22?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H30NO4+
Molecular Weight 360.47
AlogP 2.23
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 59.06
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 26.0

Related Entries

Cross References

Resources Reference
ChEBI 145701
ChEMBL CHEMBL1618102
DrugBank DB09300
DrugCentral 458
FDA SRS 2Z3E1OF81V
ZINC ZINC000100047075
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