Molecule

ID:4501

General Information
Structure
Molecular Formula
C₂₀H₂₉N₅O₂
Molecular Mass
371.47656
Exact Mass
371.23212519
Charge
0
InChI
InChI=1S/C20H29N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13H2,(H3,21,22)(H,24,27)/t17-/m0/s1
InChIKey
WXYKSWZWRHMJTE-KRWDZBQOSA-N
Canonic Smiles
O=C([C@@H]1CCCN1C(=O)CNC1CCCC1)NCc1ccc(cc1)C(=N)N
Isomeric Smiles
N1(C(=O)CNC2CCCC2)CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
Calculated Properties
JChem
Acid pKa
15.309191
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-4.9841933
LogD (pH = 7.4)
-3.4593728
Log P
0.43762833
Molar Refractivity
115.1817
Polarizability
40.446873
Polar Surface Area
111.31
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.57
LOG S
-3.3
Solubility (Water)
1.85e-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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