Ethyl [6-oxo-4-(piperazin-1-yl)pyridazin-1(6H)-yl]acetate

CAS Number: 1000018-24-5
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CCOC(CN1N=CC(N2CCNCC2)=CC1=O)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C12H18N4O3
Molecular Weight
266.3
Drug-likeness
-0.33651
CAS
1000018-24-5
InChI key
RVWYQADKYFRQJZ-UHFFFAOYSA-N
SMILES
CCOC(CN1N=CC(N2CCNCC2)=CC1=O)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: low
PropertyValue
CAS Number 1000018-24-5
Molecule Name Ethyl [6-oxo-4-(piperazin-1-yl)pyridazin-1(6H)-yl]acetate
Molecular Formula C12H18N4O3
SMILES CCOC(CN1N=CC(N2CCNCC2)=CC1=O)=O
InChI InChI=1S/C12H18N4O3/c1-2-19-12(18)9-16-11(17)7-10(8-14-16)15-5-3-13-4-6-15/h7-8,13H,2-6,9H2,1H3
InChI Key RVWYQADKYFRQJZ-UHFFFAOYSA-N
CanonicalSyTyLFy 7419dd746d96bb12
TotalMolweight 266.3
Molecular Weight 266.3
MonoisotopicMass 266.137891
CLogP -0.8158
CLogS -0.351
H Acceptors 7
H Donors 1
TotalSurfaceArea 208.35
Relative PSA 0.31749
PolarSurfaceArea 74.24
Drug-likeness -0.33651
Mutagenic none
Tumorigenic none
Reproductive Effective low
Irritant none
Shape Index 0.68421
Molecula Flexibility 0.52438
Molecular Complexity 0.70798
Fragments 1
Non HAtoms 19
NonCHAtoms 7
Electronegative Atoms 7
Rotatable Bond 5
Rings Closures 2
Small Rings 2
Sp3Atoms 9
Symmetricatoms 2
Amines 1
AlkylAmines 1
BasicNitrogens 1

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