Molecule

ID:5511

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈N₄O₂
Molecular Mass
368.47262
Exact Mass
368.22122616
Charge
0
InChI
InChI=1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1
InChIKey
OEHUTYXPQSSKAK-RVLLMHTFSA-N
Canonic Smiles
C/C=C/C[C@@H](n1nnc(c1)C(C(C)C)(NC(=O)c1ccccc1)C)C(=O)C
Isomeric Smiles
O=C(c1ccccc1)NC(C)(C(C)C)c1nnn(c1)[C@@H](C(=O)C)C/C=C/C
Calculated Properties
JChem
Acid pKa
14.909319
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.215626
LogD (pH = 7.4)
4.2156277
Log P
4.2156277
Molar Refractivity
118.5589
Polarizability
40.610306
Polar Surface Area
76.88
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.8
LOG S
-4.47
Solubility (Water)
1.25e-02 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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