Molecule

ID:134248

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₄N₄O₆
Molecular Mass
368.38496
Exact Mass
368.16958451
Charge
0
InChI
InChI=1S/C14H20N4O4.C2H4O2/c1-8(2)12(15)14(20)16-9(3)13(19)17-10-4-6-11(7-5-10)18(21)22;1-2(3)4/h4-9,12H,15H2,1-3H3,(H,16,20)(H,17,19);1H3,(H,3,4)/t9-,12-;/m0./s1
InChIKey
FKCPQOSQHMADPR-CSDGMEMJSA-N
Canonic Smiles
C[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@H](C(C)C)N.CC(=O)O
Isomeric Smiles
C[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@H](C(C)C)N.CC(=O)O
Calculated Properties
JChem
Acid pKa
11.8128
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.3978355
LogD (pH = 7.4)
0.27350092
Log P
1.146551
Molar Refractivity
82.3923
Polarizability
30.914173
Polar Surface Area
130.04
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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