Molecule

ID:3134

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₆N₄O₃
Molecular Mass
358.43474
Exact Mass
358.20049071
Charge
0
InChI
InChI=1S/C19H26N4O3/c1-14(2)10-17(18(24)21-16-8-9-23(11-16)13-20)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1
InChIKey
IMTUSTXBVIALBC-SJORKVTESA-N
Canonic Smiles
N#CN1CC[C@H](C1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C
Isomeric Smiles
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCN(C1)C#N
Calculated Properties
JChem
Acid pKa
12.869032
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.202106
LogD (pH = 7.4)
2.2021048
Log P
2.202106
Molar Refractivity
98.1144
Polarizability
37.648384
Polar Surface Area
94.46
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.58
LOG S
-3.42
Solubility (Water)
1.37e-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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