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CAS 103646-20-4 2-CarbaMoyl-3-hydroxy-1,4-naphthoquinone molecular structure lightbox
CAS RN: 103646-20-4

2-CarbaMoyl-3-hydroxy-1,4-naphthoquinone

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Batchno.20260503 5mg Out of stock Inquiry
  • Product code: starshine_CAS103646-20-4
  • Purity/Analytical Methods: >99.0%
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103646-20-4 / 1-hydroxy-3,4-dioxonaphthalene-2-carboxamide

2-Carbamoyl-3-hydroxy-1,4-naphthoquinone | 1-Hydroxy-3,4-dioxonaphthalene-2-carboxamide | orb1680944

Standard CAS: 103646-20-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103646-20-4
Multi CAS
No
Molecular Formula
C11H7NO4
Molecular Weight
217.180000
Exact Mass
217.037508
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)C(=O)N)O
InChI
InChI=1S/C11H7NO4/c12-11(16)7-8(13)5-3-1-2-4-6(5)9(14)10(7)15/h1-4,13H,(H2,12,16)
InChIKey
YMZRQVHNKDYYLG-UHFFFAOYSA-N
Synonyms
2-Carbamoyl-3-hydroxy-1,4-naphthoquinone 1-Hydroxy-3,4-dioxonaphthalene-2-carboxamide orb1680944 SCHEMBL16453655 3-hydroxy-1,4-dioxo-1,4-dihydronaphthalene-2-carboxamide

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.52
TPSA
97.46

LogP / Solubility

WLOGP
0.21
MLOGP
0.18
XLogP3
1
Consensus LogP
0.46
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.36
Class (SILICOS-IT)
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)
-3.9

Drug-likeness / Medicinal Chemistry

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

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