Molecule

ID:71229

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆N₂O₂
Molecular Mass
172.22484
Exact Mass
172.12117776
Charge
0
InChI
InChI=1S/C8H16N2O2/c1-2-6(9)7(11)8(12)10-5-3-4-5/h5-7,11H,2-4,9H2,1H3,(H,10,12)/t6-,7?/m0/s1
InChIKey
MRHTZUDWGVAHKD-PKPIPKONSA-N
Canonic Smiles
CC[C@@H](C(C(=O)NC1CC1)O)N
Isomeric Smiles
C(=O)(C([C@H](CC)N)O)NC1CC1
Calculated Properties
JChem
Acid pKa
12.605178
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-3.6450737
LogD (pH = 7.4)
-2.1987383
Log P
-0.80422586
Molar Refractivity
44.9139
Polarizability
18.112263
Polar Surface Area
75.35
Rotatable Bonds
4
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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