Molecule

ID:5163

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅N₃O₂
Molecular Mass
351.4421
Exact Mass
351.19467706
Charge
0
InChI
InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)/t21-/m1/s1
InChIKey
VDFBMQAUECXNKR-OAQYLSRUSA-N
Canonic Smiles
COc1cccc(c1)c1cccc(c1)CC[C@]1(C)CC(=O)N(C(=N1)N)C
Isomeric Smiles
COc1cccc(c1)c1cccc(CC[C@]2(C)CC(=O)N(C)C(=N2)N)c1
Calculated Properties
JChem
Acid pKa
19.172722
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0887852
LogD (pH = 7.4)
3.273248
Log P
3.3678973
Molar Refractivity
102.6978
Polarizability
40.807487
Polar Surface Area
67.92
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.5
LOG S
-4.96
Solubility (Water)
3.84e-03 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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