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C13H15O2Br | Cheminformatics

(1'R,2'S,3'R,5'S,6'R,8'R,9'R,10'R)-1'-bromospiro[1,3-dioxolane-2,7'-pentacyclo[6.3.0.02,6.03,10.05,9]undecane]

Molecular Formula : C13H15O2Br | Mutagenic : high | Tumorigenic : none | Reproductive Effective : none |
(1'R,2'S,3'R,5'S,6'R,8'R,9'R,10'R)-1'-bromospiro[1,3-dioxolane-2,7'-pentacyclo[6.3.0.02,6.03,10.05,9]undecane] is a drug-like molecule.

MolName : (1'R,2'S,3'R,5'S,6'R,8'R,9'R,10'R)-1'-bromospiro[1,3-dioxolane-2,7'-pentacyclo[6.3.0.02,6.03,10.05,9]undecane]

MolecularFormula : C13H15O2Br

Smiles : Br[C@](C1)([C@@H]2[C@H]3[C@@H]4[C@H]5[C@H]1[C@H]2C4)[C@H]5C31OCCO1

InChI : InChI=1S/C13H15BrO2/c14-12-4-7-5-3-6-8(7)11(12)13(10(6)9(5)12)15-1-2-16-13/h5-11H,1-4H2/t5-,6-,7+,8+,9-,10+,11-,12+/m0/s1

InChIK : NLSPDGFHTAWCDB-YCRLDJBISA-N

TotalMolweight : 283.164

Molweight : 283.164

MonoisotopicMass : 282.025541

CLogP : 1.8655

CLogS : -3.141

H Acceptors : 2

TotalSurfaceArea : 134.49

Relative PSA : 0.14871

PolarSurfaceArea : 18.46

Druglikeness : -13.073

Mutagenic : high

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : sec./tert. alkyl-bromide/iodide

Shape Index : 0.375

Fragments : 1

Non HAtoms : 16

NonCHAtoms : 3

Electronegative Atoms : 3

StereoCenters : 8

Rings Closures : 6

Small Rings : 13

Sp3Atoms : 15

Symmetricatoms : 2

StereoCon : this enantiomer

Request More Details | (1'R,2'S,3'R,5'S,6'R,8'R,9'R,10'R)-1'-bromospiro[1,3-dioxolane-2,7'-pentacyclo[6.3.0.02,6.03,10.05,9]undecane]


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