Molecule

ID:41719

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃O₃
Molecular Mass
277.31896
Exact Mass
277.14264148
Charge
0
InChI
InChI=1S/C14H19N3O3/c18-14(12-4-6-13(7-5-12)17(19)20)15-8-11-16-9-2-1-3-10-16/h4-7H,1-3,8-11H2,(H,15,18)
InChIKey
OLFLFCAHZFGBNS-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)[N+](=O)[O-])NCCN1CCCCC1
Isomeric Smiles
C1CN(CCC1)CCNC(=O)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.856288
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7243437
LogD (pH = 7.4)
1.0486493
Log P
1.856557
Molar Refractivity
77.5189
Polarizability
28.731085
Polar Surface Area
78.16
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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