Molecule

ID:5515

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₃N₃O₆
Molecular Mass
459.53532
Exact Mass
459.23693579
Charge
0
InChI
InChI=1S/C24H33N3O6/c1-23-12-4-14-27(32,18(23)11-13-24(2)22(23)33-24)15-20(29)26-17-9-7-16(8-10-17)25-19(28)5-3-6-21(30)31/h7-10,18,22H,3-6,11-15H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t18-,22+,23+,24-,27+/m1/s1
InChIKey
VFIZFTGABDUGCF-UPVHCHBVSA-N
Canonic Smiles
O=C(C[N@@+]1([O-])CCC[C@]2([C@H]1CC[C@@]1([C@H]2O1)C)C)Nc1ccc(cc1)NC(=O)CCCC(=O)O
Isomeric Smiles
O=C(O)CCCC(=O)Nc1ccc(cc1)NC(=O)C[N@+]1(CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2O1)[O-]
Calculated Properties
JChem
Acid pKa
4.1076446
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.27139473
LogD (pH = 7.4)
-1.9590598
Log P
1.1350669
Molar Refractivity
123.5106
Polarizability
46.632442
Polar Surface Area
134.91
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.58
LOG S
-4.67
Solubility (Water)
9.89e-03 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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