6-Bromo-2-cyclohexylquinazolin-4(1H)-one

CAS Number: 1000339-29-6
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O=C1N=C(C2CCCCC2)Nc(cc2)c1cc2Br
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C14H15N2OBr
Molecular Weight
307.19
Drug-likeness
-5.8756
CAS
1000339-29-6
InChI key
KAHRETGNIHZMHI-UHFFFAOYSA-N
SMILES
O=C1N=C(C2CCCCC2)Nc(cc2)c1cc2Br
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1000339-29-6
Molecule Name 6-Bromo-2-cyclohexylquinazolin-4(1H)-one
Molecular Formula C14H15N2OBr
SMILES O=C1N=C(C2CCCCC2)Nc(cc2)c1cc2Br
InChI InChI=1S/C14H15BrN2O/c15-10-6-7-12-11(8-10)14(18)17-13(16-12)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,16,17,18)
InChI Key KAHRETGNIHZMHI-UHFFFAOYSA-N
CanonicalSyTyLFy 97114600ffb062ad
TotalMolweight 307.19
Molecular Weight 307.19
MonoisotopicMass 306.036774
CLogP 2.7428
CLogS -4.54
H Acceptors 3
H Donors 1
TotalSurfaceArea 198.37
Relative PSA 0.18153
PolarSurfaceArea 41.46
Drug-likeness -5.8756
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.61111
Molecula Flexibility 0.28257
Molecular Complexity 0.78992
Fragments 1
Non HAtoms 18
NonCHAtoms 4
Electronegative Atoms 4
Rotatable Bond 1
Rings Closures 3
Small Rings 3
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 6
Symmetricatoms 2
BasicNitrogens 1

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