Molecule

ID:24643

General Information
Structure
Molecular Formula
C₆H₁₀N₂O₃
Molecular Mass
158.1552
Exact Mass
158.06914219
Charge
0
InChI
InChI=1S/C6H10N2O3/c9-5(10)3-4-6(11)8-2-1-7-4/h4,7H,1-3H2,(H,8,11)(H,9,10)
InChIKey
DXJIRWKIYQMFBA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1NCCNC1=O
Isomeric Smiles
C1(=O)C(CC(=O)O)NCCN1
Calculated Properties
JChem
Acid pKa
3.373069
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.9417078
LogD (pH = 7.4)
-4.3563423
Log P
-3.9405606
Molar Refractivity
36.0572
Polarizability
14.432061
Polar Surface Area
78.43
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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