Molecule

ID:126714

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₆N₂O₃
Molecular Mass
472.61844
Exact Mass
472.27259302
Charge
0
InChI
InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25-,26-,27-,28-,29-,30-/m1/s1
InChIKey
KSGZCKSNTAJOJS-DZBMUNJRSA-N
Canonic Smiles
CN([C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2([C@H]4CC[C@@H]2c2ccc4c(c2)cncc4)C)C=C3[C@H]([C@@H]1O)O)C
Isomeric Smiles
C[C@]12CC=C3C=C4[C@H]([C@@H]([C@H](C[C@@]54CC[C@@]3([C@@H]1CC[C@@H]2c1ccc2ccncc2c1)O5)N(C)C)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
1.23
LogD (pH = 5.5)
-0.69
Log P
2.52
Rotatable Bonds
2
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
8.67
Polar Surface Area
65.82
Polarizability
54.87
Molar Refractivity
137.60
LOG S
-5.82
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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