Benzoic acid, 4-methoxy-

CAS Number: 100-09-4
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COc(cc1)ccc1C(O)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C8H8O3
Molecular Weight
152.149
Drug-likeness
-1.597
CAS
100-09-4
InChI key
ZEYHEAKUIGZSGI-UHFFFAOYSA-N
SMILES
COc(cc1)ccc1C(O)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100-09-4
Molecule Name Benzoic acid, 4-methoxy-
Molecular Formula C8H8O3
SMILES COc(cc1)ccc1C(O)=O
InChI InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChI Key ZEYHEAKUIGZSGI-UHFFFAOYSA-N
CanonicalSyTyLFy 7f0863ad7d2412ef
TotalMolweight 152.149
Molecular Weight 152.149
MonoisotopicMass 152.047345
CLogP 1.0747
CLogS -1.647
H Acceptors 3
H Donors 1
TotalSurfaceArea 119.62
Relative PSA 0.30212
PolarSurfaceArea 46.53
Drug-likeness -1.597
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.72727
Molecula Flexibility 0.41149
Molecular Complexity 0.61821
Fragments 1
Non HAtoms 11
NonCHAtoms 3
Electronegative Atoms 3
Rotatable Bond 2
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 3
Symmetricatoms 2
AcidicOxygens 1

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