Molecule

ID:4796

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅N₃O₂
Molecular Mass
351.4421
Exact Mass
351.19467706
Charge
0
InChI
InChI=1S/C21H25N3O2/c22-18(14-16-8-3-1-4-9-16)21(26)24-13-7-12-19(24)20(25)23-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15,22H2,(H,23,25)/t18-,19+/m1/s1
InChIKey
MEPJWLFTTFHOQO-MOPGFXCFSA-N
Canonic Smiles
O=C([C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N)NCc1ccccc1
Isomeric Smiles
C([C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.393473
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.18959114
LogD (pH = 7.4)
1.4783099
Log P
1.9549682
Molar Refractivity
101.4343
Polarizability
39.71202
Polar Surface Area
75.43
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.59
LOG S
-4.06
Solubility (Water)
3.07e-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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