Molecule

ID:62850

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₀N₆O₂
Molecular Mass
446.5447
Exact Mass
446.24302423
Charge
0
InChI
InChI=1S/C25H30N6O2/c26-23(32)20-16-28-31-22(11-12-27-24(20)31)21-10-4-7-15-30(21)25(33)19-9-3-2-8-18(19)17-29-13-5-1-6-14-29/h2-3,8-9,11-12,16,21H,1,4-7,10,13-15,17H2,(H2,26,32)
InChIKey
DWTZPAPYTNXJRI-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCCC1c1ccnc2n1ncc2C(=O)N)c1ccccc1CN1CCCCC1
Isomeric Smiles
n12c(c(cn2)C(=O)N)nccc1C1N(C(=O)c2c(CN3CCCCC3)cccc2)CCCC1
Calculated Properties
JChem
Acid pKa
12.318333
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.71674806
LogD (pH = 7.4)
1.0366608
Log P
2.1479757
Molar Refractivity
138.7108
Polarizability
47.980865
Polar Surface Area
96.83
Rotatable Bonds
5
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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