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Chemical : Potassium 4-{[(2,3-dihydro[1,3]oxazolo[3,2-a]benzimidazol-2-yl)methyl]carboximidato}benzoate--4-{[(2,3-dihydro[1,3]oxazolo[3,2-a]benzimidazol-2-yl)methyl]carbamoyl}benzoic acid--water (2/1/1/1)

Casrn : 102339-07-1

MolName : Potassium 4-{[(2,3-dihydro[1,3]oxazolo[3,2-a]benzimidazol-2-yl)methyl]carboximidato}benzoate--4-{[(2,3-dihydro[1,3]oxazolo[3,2-a]benzimidazol-2-yl)methyl]carbamoyl}benzoic acid--water (2/1/1/1)

MolecularFormula : K.K.C18H15N3O4.C18H13N3O4.H2O

Smiles : [O-]/C(/c(cc1)ccc1C([O-])=O)=N\CC1Oc2nc(cccc3)c3n2C1.OC(c(cc1)ccc1C(NCC1Oc2nc(cccc3)c3n2C1)=O)=O.O.[K+].[K+]

InChI : InChI=1S/2C18H15N3O4.2K.H2O/c2*22-16(11-5-7-12(8-6-11)17(23)24)19-9-13-10-21-15-4-2-1-3-14(15)20-18(21)25-13;;;/h2*1-8,13H,9-10H2,(H,19,22)(H,23,24);;;1H2/q;;2*+1;/p-2

InChIK : YXPGTERQVNMKPY-UHFFFAOYSA-L

CanonicalSyTyLFy : 71f2c4690bfd74db

TotalMolweight : 768.863

Molweight : 337.334

MonoisotopicMass : 337.106257

CLogP : 2.5526

CLogS : -2.958

H Acceptors : 7

H Donors : 2

TotalSurfaceArea : 245.41

Relative PSA : 0.31979

PolarSurfaceArea : 93.45

Druglikeness : 3.6063

Mutagenic : high

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.64

Molecula Flexibility : 0.44104

Molecular Complexity : 0.82757

Fragments : 5

Non HAtoms : 25

NonCHAtoms : 7

Electronegative Atoms : 7

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 15

Sp3Atoms : 5

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 2

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon : unknown chirality

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
100-21-0	high	none	high	C8H6O4	166.132	-1.8442
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779
10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202
10-35-5	none	none	none	C4H6O2BrF	184.992	-23.473
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216
100007-40-7	none	none	none	C31H42N4O7	582.695	-0.42167
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673
1000269-66-8	none	none	none	C12H20N4	220.319	0.5423
1000025-93-3	none	none	none	C20H17NO4	335.358	-1.6731
100012-67-7	high	high	high	C12H12O5	236.222	-19.846
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344
1000068-24-5	none	none	low	C13H15NO4BCl	295.529	-44.638
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627
100-52-7	high	high	high	C7H6O	106.124	-4.225
1000017-98-0	none	none	none	C8H4N2O2BrCl	275.489	-2.5326
1000339-24-1	none	none	none	C7H4NOF	137.113	-7.3916
1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199
100-91-4	none	none	high	C17H25NO3	291.39	3.3475
1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412
1000339-22-9	none	none	none	C8H5NO4F2	217.127	-8.0943
100021-05-4	none	none	none	C21H28O2	312.451	0.95307
100-63-0	high	high	none	C6H8N2	108.144	-4.3224
1000018-56-3	none	none	none	C7H4N3O2Br	242.032	-0.39052
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408
1000068-26-7	none	none	none	C13H15NO4BF	279.074	-46.077
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299
1000018-10-9	none	none	none	C7H8N2OBr2	295.962	-5.2121
100-51-6	high	high	high	C7H8O	108.14	-2.2456
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301
1000160-75-7	none	none	low	C14H17O2BS	260.164	-20.35
1000304-40-4	none	none	none	C11H17NO	179.262	2.2651
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712
100-79-8	none	low	none	C6H12O3	132.158	-9.8672
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333
100004-80-6	none	none	none	C13H11NO3	229.234	-1.3547
100009-88-9	none	none	none	C18H45N7	359.604	-4.1108
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074
100011-00-5	none	none	none	C15H24O2	236.354	-18.044
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999
100-86-7	none	none	none	C10H14O	150.22	-2.4187
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74
100-46-9	none	none	none	C7H9N	107.155	-2.0712
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775
1000160-96-2	none	none	none	C24H28N2O3.C2H4O2	392.497	1.9926

1 Click to Load Molecule - Potassium 4-{[(2,3-dihydro[1,3]oxazolo[3,2-a]benzimidazol-2-yl)methyl]carboximidato}benzoate--4-{[(2,3-dihydro[1,3]oxazolo[3,2-a]benzimidazol-2-yl)methyl]carbamoyl}benzoic acid--water (2/1/1/1)
2 Click to Load Molecule - Potassium 4-{[(2,3-dihydro[1,3]oxazolo[3,2-a]benzimidazol-2-yl)methyl]carboximidato}benzoate--4-{[(2,3-dihydro[1,3]oxazolo[3,2-a]benzimidazol-2-yl)methyl]carbamoyl}benzoic acid--water (2/1/1/1)

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Chemical : Potassium 4-{[(2,3-dihydro[1,3]oxazolo[3,2-a]benzimidazol-2-yl)methyl]carboximidato}benzoate--4-{[(2,3-dihydro[1,3]oxazolo[3,2-a]benzimidazol-2-yl)methyl]carbamoyl}benzoic acid--water (2/1/1/1)