Molecule

ID:106611

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₄N₄O₄
Molecular Mass
348.39686
Exact Mass
348.17975527
Charge
0
InChI
InChI=1S/C17H24N4O4/c1-3-11(2)15(18)17(23)20-10-4-5-14(20)16(22)19-12-6-8-13(9-7-12)21(24)25/h6-9,11,14-15H,3-5,10,18H2,1-2H3,(H,19,22)/t11-,14-,15-/m0/s1
InChIKey
ZCYNEEKHMUQDBT-CQDKDKBSSA-N
Canonic Smiles
CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[N+](=O)[O-])N)C
Isomeric Smiles
CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.669017
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.6704156
LogD (pH = 7.4)
1.0036912
Log P
1.8637853
Molar Refractivity
94.6824
Polarizability
35.69297
Polar Surface Area
121.25
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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