Molecule

ID:50389

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₂O₃
Molecular Mass
172.18178
Exact Mass
172.08479225
Charge
0
InChI
InChI=1S/C7H12N2O3/c1-9-3-2-8-7(12)5(9)4-6(10)11/h5H,2-4H2,1H3,(H,8,12)(H,10,11)
InChIKey
FQKYGXLDOAFGCC-UHFFFAOYSA-N
Canonic Smiles
CN1CCNC(=O)C1CC(=O)O
Isomeric Smiles
C1(C(=O)NCCN1C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.415765
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.6811645
LogD (pH = 7.4)
-4.139313
Log P
-3.6788707
Molar Refractivity
41.3519
Polarizability
16.247286
Polar Surface Area
69.64
Rotatable Bonds
2
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
4
H Donor
2
Log P
-1.93
LOG S
-0.12
Polar Surface Area
69.64
Rotatable Bonds
2
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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