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Casrn : 746665-25-8

MolName : Dotatate indium In-111

MolecularFormula : In.C65H87N14O19S2

Smiles : C[C@H]([C@@H](C(O)=O)NC([C@H](CSSC[C@@H](C(N[C@@H](Cc(cc1)ccc1O)C(N[C@H](Cc1c[nH]c2c1cccc2)C(N[C@@H](CCCCN)C(N[C@H]1[C@@H](C)O)=O)=O)=O)=O)NC([C@@H](Cc2ccccc2)NC(CN2CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC2)=O)=O)NC1=O)=O)O.[In+3]

InChI : InChI=1S/C65H90N14O19S2.In/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)

InChIK : IJBDQDWYJHVYJS-UZOALHFESA-K

CanonicalSyTyLFy : 74936dc70ad3aaff

TotalMolweight : 1547.44

Molweight : 1432.62

MonoisotopicMass : 1431.57134

CLogP : -18.189

CLogS : -3.087

H Acceptors : 33

H Donors : 14

TotalSurfaceArea : 1065.8

Relative PSA : 0.3958

PolarSurfaceArea : 556.55

Druglikeness : -15.278

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.31

Molecula Flexibility : 0.47868

Molecular Complexity : 0.97507

Fragments : 2

Non HAtoms : 100

NonCHAtoms : 35

Electronegative Atoms : 35

StereoCenters : 10

Rotatable Bond : 26

Rings Closures : 6

Small Rings : 4

Aromatic Rings : 4

Aromatic Atoms : 21

Sp3Atoms : 47

Symmetricatoms : 13

Amides : 8

Amines : 5

AlkylAmines : 5

Aromatic Nitrogens : 1

BasicNitrogens : 5

AcidicOxygens : 4

StereoCon : this enantiomer