Molecule

ID:471

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₆N₄O
Molecular Mass
338.44664
Exact Mass
338.21066147
Charge
0
InChI
InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1
InChIKey
BKRGVLQUQGGVSM-KBXCAEBGSA-N
Canonic Smiles
CCN(C(=O)N[C@@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CC
Isomeric Smiles
O=C(N[C@@H]1CN([C@H]2C(=C1)c1c3c(C2)c[nH]c3ccc1)C)N(CC)CC
Calculated Properties
JChem
Acid pKa
15.356023
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.77861863
LogD (pH = 7.4)
2.055596
Log P
2.1692288
Molar Refractivity
101.8121
Polarizability
39.82207
Polar Surface Area
51.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.37
LOG S
-3.38
Solubility (Water)
1.40e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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