Molecule

ID:55890

General Information
Structure
Molecular Formula
C₂₁H₂₆N₄O₃
Molecular Mass
382.45614
Exact Mass
382.20049071
Charge
0
InChI
InChI=1S/C21H26N4O3/c1-23-18-9-12-24(13-15-5-7-16(8-6-15)21(27)28)14-17(18)19(22-23)20(26)25-10-3-2-4-11-25/h5-8H,2-4,9-14H2,1H3,(H,27,28)
InChIKey
NGBKFVGYXMDZGZ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nn(c2c1CN(CC2)Cc1ccc(cc1)C(=O)O)C)N1CCCCC1
Isomeric Smiles
C1CN(Cc2c1n(nc2C(=O)N1CCCCC1)C)Cc1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7000232
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.60540396
LogD (pH = 7.4)
-0.9408965
Log P
-0.6126399
Molar Refractivity
119.3122
Polarizability
40.23441
Polar Surface Area
78.67
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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