2-[3-(Ethoxycarbonyl)piperidin-1-yl]-5-nitrobenzoic acid

CAS Number: 1000018-70-1
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CCOC(C(CCC1)CN1c(ccc([N+]([O-])=O)c1)c1C(O)=O)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C15H18N2O6
Molecular Weight
322.316
Drug-likeness
-6.5762
CAS
1000018-70-1
InChI key
NHEAJFNQCNBDTF-JTQLQIEISA-N
SMILES
CCOC(C(CCC1)CN1c(ccc([N+]([O-])=O)c1)c1C(O)=O)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1000018-70-1
Molecule Name 2-[3-(Ethoxycarbonyl)piperidin-1-yl]-5-nitrobenzoic acid
Molecular Formula C15H18N2O6
SMILES CCOC(C(CCC1)CN1c(ccc([N+]([O-])=O)c1)c1C(O)=O)=O
InChI InChI=1S/C15H18N2O6/c1-2-23-15(20)10-4-3-7-16(9-10)13-6-5-11(17(21)22)8-12(13)14(18)19/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,19)/t10-/m0/s1
InChI Key NHEAJFNQCNBDTF-JTQLQIEISA-N
CanonicalSyTyLFy 486524c932f5a0ce
TotalMolweight 322.316
Molecular Weight 322.316
MonoisotopicMass 322.116488
CLogP 0.8833
CLogS -3.144
H Acceptors 8
H Donors 1
TotalSurfaceArea 239.14
Relative PSA 0.3477
PolarSurfaceArea 112.66
Drug-likeness -6.5762
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Nasty Functions aromatic nitro
Shape Index 0.56522
Molecula Flexibility 0.53379
Molecular Complexity 0.79602
Fragments 1
Non HAtoms 23
NonCHAtoms 8
Electronegative Atoms 8
StereoCenters 1
Rotatable Bond 6
Rings Closures 2
Small Rings 2
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 11
Amines 1
Aromatic Amines 1
AcidicOxygens 2
StereoCon racemate

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