Molecule

ID:30001

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₄O₄
Molecular Mass
306.31712
Exact Mass
306.13280508
Charge
0
InChI
InChI=1S/C14H18N4O4/c1-14(10-4-6-11(7-5-10)18(21)22)12(19)17(13(20)15-14)9-8-16(2)3/h4-7H,8-9H2,1-3H3,(H,15,20)
InChIKey
PMZQGQSTVUSAED-UHFFFAOYSA-N
Canonic Smiles
CN(CCN1C(=O)NC(C1=O)(C)c1ccc(cc1)[N+](=O)[O-])C
Isomeric Smiles
N1(C(=O)NC(C1=O)(c1ccc([N+](=O)[O-])cc1)C)CCN(C)C
Calculated Properties
JChem
Acid pKa
5.9072223
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.5582448
LogD (pH = 7.4)
-1.0569091
Log P
-1.0824033
Molar Refractivity
80.3578
Polarizability
30.207499
Polar Surface Area
98.47
Rotatable Bonds
5
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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