Molecule

ID:5614

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₄N₄O₂
Molecular Mass
352.43016
Exact Mass
352.18992603
Charge
0
InChI
InChI=1S/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)/t16-/m0/s1
InChIKey
PVALLOSAENRPQO-INIZCTEOSA-N
Canonic Smiles
COC(=O)C[C@@H](c1cccc(c1)C(=N)N)CCc1ccc(cc1)C(=N)N
Isomeric Smiles
c1ccc(cc1C(=N)N)[C@@H](CCc1ccc(C(=N)N)cc1)CC(=O)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.4783778
LogD (pH = 7.4)
-2.463958
Log P
2.3523543
Molar Refractivity
123.9263
Polarizability
39.039818
Polar Surface Area
126.04
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.12
LOG S
-4.25
Solubility (Water)
1.97e-02 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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