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CAS 160877-40-7 3-(4-Fluoro-3-nitrophenyl)propanoic acid molecular structure lightbox
CAS RN: 160877-40-7

3-(4-Fluoro-3-nitrophenyl)propanoic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250702 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINF905578
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160877-40-7 / 3-(4-fluoro-3-nitrophenyl)propanoic acid

Standard CAS: 160877-40-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
160877-40-7
Multi CAS
No
Molecular Formula
C9H8FNO4
Molecular Weight
213.160000
Exact Mass
213.043736
SMILES
C1=CC(=C(C=C1CCC(=O)O)[N+](=O)[O-])F
InChI
InChI=1S/C9H8FNO4/c10-7-3-1-6(2-4-9(12)13)5-8(7)11(14)15/h1,3,5H,2,4H2,(H,12,13)
InChIKey
IHRNYARREWSFGQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.01
TPSA
80.44

LogP / Solubility

WLOGP
1.75
MLOGP
1.54
XLogP3
1.6
Consensus LogP
1.63
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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