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7234-96-0

CAS Number: 7234-96-0
Structure Viewer
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OC(C(CC1)CCC1C(O)O)O.OC(C(CC1)CCC1C(O)O)O.C(C[N-]CC1)C1C1CC[N-]CC1.C(C[N-]CC1)C1C1=CC[N-]C=C1.[NH2-].O.O.O.O.O.[Mn].[Mn].[Mn].[Mn].[Mn].[Mn+2].[Mn+2]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
Mn.Mn.Mn.Mn.Mn.Mn.Mn.C8H16O4.C8H16O4.H2O.H2O.H2O.H2O.H2O.C10H14N2.C10H18N2.H2N
Molecular Weight
176.211
Drug-likeness
-2.2609
CAS
7234-96-0
InChI key
XLSMIFKBBCJSFZ-UHFFFAOYSA-N
SMILES
OC(C(CC1)CCC1C(O)O)O.OC(C(CC1)CCC1C(O)O)O.C(C[N-]CC1)C1C1CC[N-]CC1.C(C[N-]CC1)C1C1=CC[N-]C=C1.[NH2-].O.O.O.O.O.[Mn].[Mn].[Mn].[Mn].[Mn].[Mn+2].[Mn+2]
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 7234-96-0
Molecule Name 7234-96-0
Molecular Formula Mn.Mn.Mn.Mn.Mn.Mn.Mn.C8H16O4.C8H16O4.H2O.H2O.H2O.H2O.H2O.C10H14N2.C10H18N2.H2N
SMILES OC(C(CC1)CCC1C(O)O)O.OC(C(CC1)CCC1C(O)O)O.C(C[N-]CC1)C1C1CC[N-]CC1.C(C[N-]CC1)C1C1=CC[N-]C=C1.[NH2-].O.O.O.O.O.[Mn].[Mn].[Mn].[Mn].[Mn].[Mn+2].[Mn+2]
InChI InChI=1S/C10H18N2.C10H14N2.2C8H16O4.7Mn.H2N.5H2O/c2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*9-7(10)5-1-2-6(4-3-5)8(11)12;;;;;;;;;;;;;/h9-10H,1-8H2;1-2,5,10H,3-4,6-8H2;2*5-12H,1-4H2;;;;;;;;6*1H2/q2*-2;;;;;;;;2*+2;-1;;;;;
InChI Key XLSMIFKBBCJSFZ-UHFFFAOYSA-N
CanonicalSyTyLFy 4f93d9d8da6995e
TotalMolweight 1171.59
Molecular Weight 176.211
MonoisotopicMass 176.10486
CLogP -0.6782
CLogS -1.084
H Acceptors 4
H Donors 4
TotalSurfaceArea 130.44
Relative PSA 0.40172
PolarSurfaceArea 80.92
Drug-likeness -2.2609
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.66667
Molecula Flexibility 0.4399
Molecular Complexity 0.54302
Fragments 17
Non HAtoms 12
NonCHAtoms 4
Electronegative Atoms 4
Rotatable Bond 2
Rings Closures 1
Small Rings 1
Sp3Atoms 12
Symmetricatoms 8

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