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MolName : 3-[(2Z)-2-[(E)-2-methyl-3-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

MolecularFormula : C30H30N2O7S3

Smiles : C/C(/C=C1\Oc(ccc(-c2ccccc2)c2)c2N1CCCS([O-])(=O)=O)=C\c1[n+](CCCS(O)(=O)=O)c(cccc2)c2s1

InChI : InChI=1S/C30H30N2O7S3/c1-22(20-30-32(16-8-18-42(36,37)38)25-11-5-6-12-28(25)40-30)19-29-31(15-7-17-41(33,34)35)26-21-24(13-14-27(26)39-29)23-9-3-2-4-10-23/h2-6,9-14,19-21H,7-8,15-18H2,1H3,(H-,33,34,35,36,37,38)

InChIK : AEZXVVLRJLSURQ-UHFFFAOYSA-N

TotalMolweight : 626.773

Molweight : 626.773

MonoisotopicMass : 626.121513

CLogP : -1.4851

CLogS : -6.778

H Acceptors : 9

H Donors : 1

TotalSurfaceArea : 442.7

Relative PSA : 0.2738

PolarSurfaceArea : 172.92

Druglikeness : -12.083

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : tert. immonium

Shape Index : 0.45238

Fragments : 1

Non HAtoms : 42

NonCHAtoms : 12

Electronegative Atoms : 12

Rotatable Bond : 11

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 21

Sp3Atoms : 13

Symmetricatoms : 4

Aromatic Nitrogens : 1

AcidicOxygens : 2

StereoCon :