CAS RN: 19687-73-1
2-NP-AOZ
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS19687-73-1
- Purity/Analytical Methods: >99.0%
19687-73-1 / 3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-oxazolidin-2-one
Basic Information
CAS
19687-73-1
Multi CAS
No
Molecular Formula
C10H9N3O4
Molecular Weight
235.200000
Exact Mass
235.059306
SMILES
C1COC(=O)N1/N=C/C2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C10H9N3O4/c14-10-12(5-6-17-10)11-7-8-3-1-2-4-9(8)13(15)16/h1-4,7H,5-6H2/b11-7+
InChIKey
OHYXOGZWSSNLON-YRNVUSSQSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
58.74
TPSA
85.04
LogP / Solubility
WLOGP
1.38
MLOGP
1.22
XLogP3
1.4
Consensus LogP
1.33
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-3.17
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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