Molecule

ID:1019

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₅NO₄
Molecular Mass
391.4596
Exact Mass
391.17835829
Charge
0
InChI
InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3
InChIKey
SPIUTQOUKAMGCX-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1
Isomeric Smiles
O(CCN1CCCCC1)C(=O)c1c2oc(c(c(=O)c2ccc1)C)c1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.4440763
LogD (pH = 7.4)
3.9847927
Log P
4.235423
Molar Refractivity
113.5147
Polarizability
43.37562
Polar Surface Area
55.84
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.65
LOG S
-4.41
Solubility (Water)
1.54e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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