Molecule

ID:36421

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₃O₄
Molecular Mass
319.35564
Exact Mass
319.15320617
Charge
0
InChI
InChI=1S/C16H21N3O4/c17-16(23)12-6-8-18(9-7-12)14(20)10-19(11-15(21)22)13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H2,17,23)(H,21,22)
InChIKey
ZEQCSOVTCGLKRT-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)C(=O)N)CN(c1ccccc1)CC(=O)O
Isomeric Smiles
C(=O)(N1CCC(C(=O)N)CC1)CN(CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.342799
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.2407669
LogD (pH = 7.4)
-2.987594
Log P
-0.05616616
Molar Refractivity
84.4755
Polarizability
32.14729
Polar Surface Area
103.94
Rotatable Bonds
6
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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