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(1R,9R)-11-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

Formula:C22H22N5O2S Mutagenic:none Tumorigenic:none Reproductive Effective:none (1R,9R)-11-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is a drug-like molecule.
MolName(1R,9R)-11-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
MolecularFormulaC22H22N5O2S
SmilesOc1c([C@H](c2ccccc2)[NH+](C[C@H](C2)CN34)C[C@@H]2C4=CC=CC3=O)sc2ncnn12
InChIInChI=1S/C22H21N5O2S/c28-18-8-4-7-17-16-9-14(11-26(17)18)10-25(12-16)19(15-5-2-1-3-6-15)20-21(29)27-22(30-20)23-13-24-27/h1-8,13-14,16,19,29H,9-12H2/p+1/t14-,16-,19+/m1/s1
InChIKMEXONNBSHNPWOD-OGWOLHLISA-O
TotalMolweight420.516
Molweight420.516
MonoisotopicMass420.14942
CLogP0.2213
CLogS-1.742
H Acceptors7
H Donors2
TotalSurfaceArea313.72
Relative PSA0.31088
PolarSurfaceArea103.41
Druglikeness5.6194
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.43333
Fragments1
Non HAtoms30
NonCHAtoms8
Electronegative Atoms8
StereoCenters4
Rotatable Bond3
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms14
Sp3Atoms9
Symmetricatoms2
Amides1
Amines1
AlkylAmines1
Aromatic Nitrogens3
BasicNitrogens1
StereoConunknown chirality

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