Molecule

ID:5435

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₉N₇O₂
Molecular Mass
423.51136
Exact Mass
423.2382732
Charge
0
InChI
InChI=1S/C22H29N7O2/c1-2-3-11-24-22(31)16-8-7-9-17(13-16)29-18(30)10-5-4-6-12-23-20-19-21(26-14-25-19)28-15-27-20/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,31)(H,29,30)(H2,23,25,26,27,28)
InChIKey
WOYITRCGMUXUDE-UHFFFAOYSA-N
Canonic Smiles
CCCCNC(=O)c1cccc(c1)NC(=O)CCCCCNc1ncnc2c1nc[nH]2
Isomeric Smiles
O=C(CCCCCNc1c2c([nH]cn2)ncn1)Nc1cccc(c1)C(=O)NCCCC
Calculated Properties
JChem
Acid pKa
9.873643
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
2.2763896
LogD (pH = 7.4)
2.4869456
Log P
2.4960032
Molar Refractivity
122.9597
Polarizability
45.385605
Polar Surface Area
124.69
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.34
LOG S
-4.46
Solubility (Water)
1.48e-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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