Molecule

ID:2518

General Information
Structure
MolImage
Molecular Formula
C₃₄H₃₇N₃O₆
Molecular Mass
583.67408
Exact Mass
583.26823592
Charge
0
InChI
InChI=1S/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31+/m1/s1
InChIKey
PMBZSBGCSQGJAQ-MVSFAKPFSA-N
Canonic Smiles
COc1cc(ccc1O)CN1N(Cc2ccccc2)C[C@@H]([C@H](N(C1=O)Cc1ccc(c(c1)OC)O)Cc1ccccc1)O
Isomeric Smiles
COc1cc(CN2[C@H](Cc3ccccc3)[C@@H](O)CN(Cc3ccccc3)N(Cc3ccc(O)c(OC)c3)C2=O)ccc1O
Calculated Properties
JChem
Acid pKa
9.626689
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
4.6973505
LogD (pH = 7.4)
4.6959066
Log P
4.6984763
Molar Refractivity
164.6834
Polarizability
63.742664
Polar Surface Area
105.94
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.99
LOG S
-4.52
Solubility (Water)
1.76e-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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