Molecule

ID:5666

General Information
Structure
Molecular Formula
C₁₆H₂₅N₃O₃
Molecular Mass
307.388
Exact Mass
307.18959168
Charge
0
InChI
InChI=1S/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/t10-,11-,12+,14-/m0/s1
InChIKey
CPAOOGAUUDSJCS-FMSGJZPZSA-N
Canonic Smiles
C[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C)C)Cc1ccccc1)O
Isomeric Smiles
c1ccccc1C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N)[C@H](O)C
Calculated Properties
JChem
Acid pKa
12.781168
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-2.3549004
LogD (pH = 7.4)
-0.6659994
Log P
0.100877546
Molar Refractivity
84.2625
Polarizability
33.312134
Polar Surface Area
104.45
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.57
LOG S
-2.36
Solubility (Water)
1.34e+00 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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