Molecule

ID:1183

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₃
Molecular Mass
236.26704
Exact Mass
236.11609238
Charge
0
InChI
InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)
InChIKey
UYXAWHWODHRRMR-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(=O)C(C(=O)N1C)(C)C1=CCCCC1
Isomeric Smiles
O=C1N(C(=O)NC(=O)C1(C1=CCCCC1)C)C
Calculated Properties
JChem
LogD (pH = 7.4)
0.95
LogD (pH = 5.5)
1.24
Log P
1.25
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
7.41
Polar Surface Area
66.48
Polarizability
24.09
Molar Refractivity
61.95
LOG S
-2.93
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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CAS 56-29-1|Evipal|Evipan|Barbidorm|5-(cyclohex-1-en-1-yl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione|Hexobarbital|Noctivane|Citopan|Cyclopan|Methylhexabital|5-(1-cyclohexen-1-yl)-1,5-dimethylbarbituri... | Molfinder