Molecule

ID:1863

General Information
Structure
Molecular Formula
C₃₃H₃₈N₄O₃
Molecular Mass
538.67982
Exact Mass
538.2943911
Charge
0
InChI
InChI=1S/C33H38N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-33,38-40H,19-22,34-35H2/t29-,30-,31-,32-/m0/s1
InChIKey
XGWVVCFTECTRQS-YDPTYEFTSA-N
Canonic Smiles
Nc1cccc(c1)CN1C(O)N(Cc2cccc(c2)N)[C@H]([C@@H]([C@H]([C@@H]1Cc1ccccc1)O)O)Cc1ccccc1
Isomeric Smiles
Nc1cc(CN2[C@@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H](Cc3ccccc3)N(Cc3cc(N)ccc3)C2O)ccc1
Calculated Properties
JChem
Acid pKa
11.899598
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
3.4670036
LogD (pH = 7.4)
4.6540837
Log P
4.7362576
Molar Refractivity
161.196
Polarizability
62.016083
Polar Surface Area
119.21
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.9
LOG S
-4.05
Solubility (Water)
4.77e-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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