AMPICILLIN TRIHYDRATE

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Synonyms
Molecule Category Free-form
UNII HXQ6A1N7R6
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key RXDALBZNGVATNY-CWLIKTDRSA-N
Smiles O.O.O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChI
InChI=1S/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H25N3O7S
Molecular Weight 403.45
AlogP -2.3
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 138.03
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL453388
FDA SRS HXQ6A1N7R6
SureChEMBL SCHEMBL41089
CONTENTS