Molecule

ID:15735

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₂O₃
Molecular Mass
172.18178
Exact Mass
172.08479225
Charge
0
InChI
InChI=1S/C7H12N2O3/c8-7(12)9-3-1-2-5(4-9)6(10)11/h5H,1-4H2,(H2,8,12)(H,10,11)
InChIKey
CRCXZDRNTOBHLY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)C(=O)N
Isomeric Smiles
C(=O)(N1CC(CCC1)C(=O)O)N
Calculated Properties
JChem
Acid pKa
4.3248367
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.8887975
LogD (pH = 7.4)
-3.632236
Log P
-0.68746364
Molar Refractivity
41.1639
Polarizability
15.88789
Polar Surface Area
83.63
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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