4-Nitrophenol

CAS Number: 100-02-7
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[O-][N+](c(cc1)ccc1O)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C6H5NO3
Molecular Weight
139.11
Drug-likeness
-7.5665
CAS
100-02-7
InChI key
BTJIUGUIPKRLHP-UHFFFAOYSA-N
SMILES
[O-][N+](c(cc1)ccc1O)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100-02-7
Molecule Name 4-Nitrophenol
Molecular Formula C6H5NO3
SMILES [O-][N+](c(cc1)ccc1O)=O
InChI InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
InChI Key BTJIUGUIPKRLHP-UHFFFAOYSA-N
CanonicalSyTyLFy edb73813fc8201b1
TotalMolweight 139.11
Molecular Weight 139.11
MonoisotopicMass 139.026944
CLogP 0.3923
CLogS -1.78
H Acceptors 4
H Donors 1
TotalSurfaceArea 103.28
Relative PSA 0.42138
PolarSurfaceArea 66.05
Drug-likeness -7.5665
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Nasty Functions aromatic nitro
Shape Index 0.7
Molecula Flexibility 0.33711
Molecular Complexity 0.57807
Fragments 1
Non HAtoms 10
NonCHAtoms 4
Electronegative Atoms 4
Rotatable Bond 1
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 2
Symmetricatoms 2
AcidicOxygens 1

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