3-amino-2-(1,3-benzothiazol-2-yl)-7-nitro-1-oxoisoquinoline-4-carboxylate

Formula:C17H9N4O5S Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-amino-2-(1,3-benzothiazol-2-yl)-7-nitro-1-oxoisoquinoline-4-carboxylate is a drug-like molecule.

MolName	3-amino-2-(1,3-benzothiazol-2-yl)-7-nitro-1-oxoisoquinoline-4-carboxylate
MolecularFormula	C17H9N4O5S
Smiles	NC(N1c2nc(cccc3)c3s2)=C(C([O-])=O)c(ccc([N+]([O-])=O)c2)c2C1=O
InChI	InChI=1S/C17H10N4O5S/c18-14-13(16(23)24)9-6-5-8(21(25)26)7-10(9)15(22)20(14)17-19-11-3-1-2-4-12(11)27-17/h1-7H,18H2,(H,23,24)/p-1
InChIK	LIMPGNHPOWHOHY-UHFFFAOYSA-M
TotalMolweight	381.347
Molweight	381.347
MonoisotopicMass	381.029366
CLogP	-0.713
CLogS	-5.738
H Acceptors	9
H Donors	1
TotalSurfaceArea	257.26
Relative PSA	0.47007
PolarSurfaceArea	173.41
Druglikeness	-1.6906
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	polar activated DB; aromatic nitro
Shape Index	0.44444
Fragments	1
Non HAtoms	27
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	3
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	2
Amides	1
Aromatic Nitrogens	1
AcidicOxygens	2
StereoCon

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