Molecule

ID:5017

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₆N₄O₃
Molecular Mass
334.41334
Exact Mass
334.20049071
Charge
0
InChI
InChI=1S/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/t15-/m0/s1
InChIKey
MOCIXHUQBOUBAK-HNNXBMFYSA-N
Canonic Smiles
NCCCCNNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
Isomeric Smiles
NCCCCNNC(=O)[C@H]1N(CCC1)C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.402356
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.2868233
LogD (pH = 7.4)
-1.8460048
Log P
0.7571615
Molar Refractivity
101.96
Polarizability
35.924976
Polar Surface Area
96.69
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.08
LOG S
-2.85
Solubility (Water)
4.70e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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