Molecule

ID:5203

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₅N₃O₂
Molecular Mass
303.3993
Exact Mass
303.19467706
Charge
0
InChI
InChI=1S/C17H25N3O2/c1-12(2)15(17(22)19-14-8-10-18-11-9-14)20-16(21)13-6-4-3-5-7-13/h8-13,15H,3-7H2,1-2H3,(H,20,21)(H,18,19,22)/t15-/m0/s1
InChIKey
VYLDPSVXLWTIAJ-HNNXBMFYSA-N
Canonic Smiles
CC([C@@H](C(=O)Nc1ccncc1)NC(=O)C1CCCCC1)C
Isomeric Smiles
O=C(C1CCCCC1)N[C@@H](C(C)C)C(=O)Nc1ccncc1
Calculated Properties
JChem
Acid pKa
12.364519
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1430647
LogD (pH = 7.4)
2.4511883
Log P
2.4577622
Molar Refractivity
86.2593
Polarizability
33.205784
Polar Surface Area
71.09
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.33
LOG S
-3.17
Solubility (Water)
2.07e-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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