3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-ium-4-ylamino)propanoic acid

Formula:C13H16N3O2S Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-ium-4-ylamino)propanoic acid is a drug-like molecule.

MolName	3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-ium-4-ylamino)propanoic acid
MolecularFormula	C13H16N3O2S
Smiles	OC(CCNc1c(c(CCCC2)c2s2)c2[nH+]cn1)=O
InChI	InChI=1S/C13H15N3O2S/c17-10(18)5-6-14-12-11-8-3-1-2-4-9(8)19-13(11)16-7-15-12/h7H,1-6H2,(H,17,18)(H,14,15,16)/p+1
InChIK	ZRHZZTJCMWJZAR-UHFFFAOYSA-O
TotalMolweight	278.355
Molweight	278.355
MonoisotopicMass	278.096322
CLogP	-0.0242
CLogS	-4.41
H Acceptors	5
H Donors	3
TotalSurfaceArea	194.97
Relative PSA	0.35354
PolarSurfaceArea	104.6
Druglikeness	-2.9949
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.57895
Fragments	1
Non HAtoms	19
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	9
Sp3Atoms	7
Aromatic Nitrogens	2
AcidicOxygens	1
StereoCon

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