Manganese(2+) 2-benzoylbenzoate--3-(1-methylpyrrolidin-2-yl)pyridine--water (1/2/2/3)

CAS Number: 64092-22-4

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CN(CCC1)C1c1cccnc1.CN(CCC1)C1c1cccnc1.[O-]C(c(cccc1)c1C(c1ccccc1)=O)=O.[O-]C(c(cccc1)c1C(c1ccccc1)=O)=O.O.O.O.[Mn+2]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

Mn.C14H9O3.C14H9O3.H2O.H2O.H2O.C10H14N2.C10H14N2

Molecular Weight

225.222

Drug-likeness

-0.84726

CAS

64092-22-4

InChI key

YZPHHQKKQFHFAL-UHFFFAOYSA-L

SMILES

CN(CCC1)C1c1cccnc1.CN(CCC1)C1c1cccnc1.[O-]C(c(cccc1)c1C(c1ccccc1)=O)=O.[O-]C(c(cccc1)c1C(c1ccccc1)=O)=O.O.O.O.[Mn+2]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	64092-22-4
Molecule Name	Manganese(2+) 2-benzoylbenzoate--3-(1-methylpyrrolidin-2-yl)pyridine--water (1/2/2/3)
Molecular Formula	Mn.C14H9O3.C14H9O3.H2O.H2O.H2O.C10H14N2.C10H14N2
SMILES	CN(CCC1)C1c1cccnc1.CN(CCC1)C1c1cccnc1.[O-]C(c(cccc1)c1C(c1ccccc1)=O)=O.[O-]C(c(cccc1)c1C(c1ccccc1)=O)=O.O.O.O.[Mn+2]
InChI	InChI=1S/2C14H10O3.2C10H14N2.Mn.3H2O/c215-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;21-12-7-3-5-10(12)9-4-2-6-11-8-9;;;;/h21-9H,(H,16,17);22,4,6,8,10H,3,5,7H2,1H3;;3*1H2/q;;;;+2;;;/p-2
InChI Key	YZPHHQKKQFHFAL-UHFFFAOYSA-L
CanonicalSyTyLFy	50ff26ad9cdaa505
TotalMolweight	883.898
Molecular Weight	225.222
MonoisotopicMass	225.05517
CLogP	0.1987
CLogS	-3.729
H Acceptors	3
TotalSurfaceArea	176.05
Relative PSA	0.22925
PolarSurfaceArea	57.2
Drug-likeness	-0.84726
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.52941
Molecula Flexibility	0.56419
Molecular Complexity	0.71485
Fragments	8
Non HAtoms	17
NonCHAtoms	3
Electronegative Atoms	3
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	1
Symmetricatoms	2
AcidicOxygens	1

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768	ChemrytIQ
100-81-2	none	none	none	C8H11N	121.182	-2.1005	ChemrytIQ
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315	ChemrytIQ
100-55-0	none	none	none	C6H7NO	109.128	-1.9045	ChemrytIQ
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083	ChemrytIQ
100012-49-5	none	none	none	C10H2O4Br4	505.738	-8.4981	ChemrytIQ
1000018-44-9	none	none	none	C13H16N2O5	280.279	-2.3885	ChemrytIQ
1000269-66-8	none	none	none	C12H20N4	220.319	0.5423	ChemrytIQ
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100-66-3	high	none	high	C7H8O	108.14	-2.0846	ChemrytIQ
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075	ChemrytIQ
100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699	ChemrytIQ
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575	ChemrytIQ
100-76-5	none	none	high	C7H13N	111.187	3.5517	ChemrytIQ
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779	ChemrytIQ
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
100-62-9	low	none	none	C7H7N	105.14	-1.1924	ChemrytIQ
10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575	ChemrytIQ
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1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244	ChemrytIQ
100-06-1	none	none	none	C9H10O2	150.176	-1.6836	ChemrytIQ
100004-80-6	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976	ChemrytIQ
100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
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100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775	ChemrytIQ
100-92-5	none	none	none	C11H17N	163.263	1.1672	ChemrytIQ
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087	ChemrytIQ
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100-57-2	high	low	low	C6H6OHg	294.703	-2.3891	ChemrytIQ
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063	ChemrytIQ
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679	ChemrytIQ
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100-53-8	none	high	high	C7H8S	124.207	-6.3177	ChemrytIQ
100011-00-5	none	none	none	C15H24O2	236.354	-18.044	ChemrytIQ
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619	ChemrytIQ
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1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
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100-09-4	none	none	none	C8H8O3	152.149	-1.597	ChemrytIQ
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100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956	ChemrytIQ
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