Molecule

ID:4324

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₆N₄O₂
Molecular Mass
330.42464
Exact Mass
330.20557609
Charge
0
InChI
InChI=1S/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/t13-,18-/m1/s1
InChIKey
LPSXGZAUAOMRNU-FZKQIMNGSA-N
Canonic Smiles
NCc1ccc(cc1)N[C@@H](N[C@@H](c1ccccc1)C)NCC(O)O
Isomeric Smiles
C[C@@H](N[C@@H](NCC(O)O)Nc1ccc(CN)cc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.194925
H Acceptors
6
H Donor
6
LogD (pH = 5.5)
-1.4179587
LogD (pH = 7.4)
-0.51748437
Log P
1.642551
Molar Refractivity
96.7665
Polarizability
37.931194
Polar Surface Area
102.57
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.5
LOG S
-3.08
Solubility (Water)
2.74e-01 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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