Molecule

ID:106655

General Information
Structure
MolImage
Molecular Formula
C₁₇H₃₁N₃O₃
Molecular Mass
325.44634
Exact Mass
325.23654187
Charge
0
InChI
InChI=1S/C17H31N3O3/c1-5-11(3)13(10-21)19-16(22)14-8-7-9-20(14)17(23)15(18)12(4)6-2/h10-15H,5-9,18H2,1-4H3,(H,19,22)/t11-,12-,13+,14-,15-/m0/s1
InChIKey
KHRSTJDHVMBJRG-RMEBNNNOSA-N
Canonic Smiles
CC[C@@H]([C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC)C)N)C=O)C
Isomeric Smiles
CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)[C@@H](C)CC
Calculated Properties
JChem
Acid pKa
13.120074
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2622013
LogD (pH = 7.4)
0.43187976
Log P
1.1264278
Molar Refractivity
89.049
Polarizability
35.341072
Polar Surface Area
92.5
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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