3-Fluoro-2-nitrobenzoic acid

CAS Number: 1000339-51-4
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[O-][N+](c(c(C(O)=O)ccc1)c1F)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C7H4NO4F
Molecular Weight
185.11
Drug-likeness
-8.2861
CAS
1000339-51-4
InChI key
DTGONJAUUOWYGB-UHFFFAOYSA-N
SMILES
[O-][N+](c(c(C(O)=O)ccc1)c1F)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1000339-51-4
Molecule Name 3-Fluoro-2-nitrobenzoic acid
Molecular Formula C7H4NO4F
SMILES [O-][N+](c(c(C(O)=O)ccc1)c1F)=O
InChI InChI=1S/C7H4FNO4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11)
InChI Key DTGONJAUUOWYGB-UHFFFAOYSA-N
CanonicalSyTyLFy fa8b4fdfaee91737
TotalMolweight 185.11
Molecular Weight 185.11
MonoisotopicMass 185.012437
CLogP 0.3239
CLogS -2.403
H Acceptors 5
H Donors 1
TotalSurfaceArea 127.38
Relative PSA 0.44403
PolarSurfaceArea 83.12
Drug-likeness -8.2861
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Nasty Functions aromatic nitro
Shape Index 0.46154
Molecula Flexibility 0.44768
Molecular Complexity 0.77245
Fragments 1
Non HAtoms 13
NonCHAtoms 6
Electronegative Atoms 6
Rotatable Bond 2
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 2
AcidicOxygens 2

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