Molecule

ID:35798

General Information
Structure
Molecular Formula
C₁₆H₂₃N₃O₃
Molecular Mass
305.37212
Exact Mass
305.17394161
Charge
0
InChI
InChI=1S/C16H23N3O3/c1-2-18-9-11-19(12-10-18)14-5-3-13(4-6-14)17-15(20)7-8-16(21)22/h3-6H,2,7-12H2,1H3,(H,17,20)(H,21,22)
InChIKey
YMRXJZXNHWECCD-UHFFFAOYSA-N
Canonic Smiles
CCN1CCN(CC1)c1ccc(cc1)NC(=O)CCC(=O)O
Isomeric Smiles
N1(c2ccc(NC(=O)CCC(=O)O)cc2)CCN(CC1)CC
Calculated Properties
JChem
Acid pKa
3.8552825
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.3797647
LogD (pH = 7.4)
-1.4326959
Log P
-1.3760899
Molar Refractivity
87.0416
Polarizability
32.40206
Polar Surface Area
72.88
Rotatable Bonds
6
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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