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NSC174303

CAS Number: 30983-38-1
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CC(C)(C)C(CC(C(C(C(F)(F)F)(F)F)(F)F)=O)=O.CC(C)(C)C(CC(C(C(C(F)(F)F)(F)F)(F)F)=O)=O.CC(C)(C)C(CC(C(C(C(F)(F)F)(F)F)(F)F)=O)=O.[In]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
In.C10H11O2F7.C10H11O2F7.C10H11O2F7
Molecular Weight
296.181
Drug-likeness
-123.31
CAS
30983-38-1
InChI key
RAWGMJWYIVQKPC-UHFFFAOYSA-N
SMILES
CC(C)(C)C(CC(C(C(C(F)(F)F)(F)F)(F)F)=O)=O.CC(C)(C)C(CC(C(C(C(F)(F)F)(F)F)(F)F)=O)=O.CC(C)(C)C(CC(C(C(C(F)(F)F)(F)F)(F)F)=O)=O.[In]
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 30983-38-1
Molecule Name NSC174303
Molecular Formula In.C10H11O2F7.C10H11O2F7.C10H11O2F7
SMILES CC(C)(C)C(CC(C(C(C(F)(F)F)(F)F)(F)F)=O)=O.CC(C)(C)C(CC(C(C(C(F)(F)F)(F)F)(F)F)=O)=O.CC(C)(C)C(CC(C(C(C(F)(F)F)(F)F)(F)F)=O)=O.[In]
InChI InChI=1S/3C10H11F7O2.In.3H/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;;;;/h3*4H2,1-3H3;;;;
InChI Key RAWGMJWYIVQKPC-UHFFFAOYSA-N
CanonicalSyTyLFy e39a625493abd324
TotalMolweight 1003.36
Molecular Weight 296.181
MonoisotopicMass 296.064726
CLogP 3.3752
CLogS -3.881
H Acceptors 2
TotalSurfaceArea 185.63
Relative PSA 0.14049
PolarSurfaceArea 34.14
Drug-likeness -123.31
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.47368
Molecula Flexibility 0.78712
Molecular Complexity 0.7177
Fragments 4
Non HAtoms 19
NonCHAtoms 9
Electronegative Atoms 9
Rotatable Bond 6
Sp3Atoms 8
Symmetricatoms 6

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