Molecule

ID:1292

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₃NO₄
Molecular Mass
411.53382
Exact Mass
411.24095854
Charge
0
InChI
InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17?,18-,21?,22?,23-,24+,25?/m1/s1
InChIKey
CAHCBJPUTCKATP-HBDRVVKHSA-N
Canonic Smiles
CCCC(C1C[C@]23C=CC1(OC)C1[C@]43CCN([C@@H]2Cc2c4c(O1)c(O)cc2)C)(O)C
Isomeric Smiles
O1C2[C@]34[C@@]5([C@H](N(CC3)C)Cc3c4c1c(O)cc3)CC(C2(OC)C=C5)C(O)(CCC)C
Calculated Properties
JChem
Acid pKa
10.213173
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.47010317
LogD (pH = 7.4)
1.1065465
Log P
2.4724507
Molar Refractivity
116.5142
Polarizability
45.393173
Polar Surface Area
62.16
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.29
LOG S
-3.56
Solubility (Water)
1.12e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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