Molecule

ID:4521

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₈N₂O₄
Molecular Mass
396.47942
Exact Mass
396.20490739
Charge
0
InChI
InChI=1S/C23H28N2O4/c1-29-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20(26)22(18)19(23(27)28)7-2-3-8-21(24)25/h4-6,9-12,19-20,22,26H,2-3,7-8,13H2,1H3,(H3,24,25)(H,27,28)/t19-,20+,22-/m1/s1
InChIKey
NMOUMGFCBOWPAB-RZUBCFFCSA-N
Canonic Smiles
COc1cccc(c1)c1ccc2c(c1)C[C@@H]([C@H]2[C@H](C(=O)O)CCCCC(=N)N)O
Isomeric Smiles
C(CCCC(=N)N)[C@H]([C@H]1c2c(C[C@@H]1O)cc(cc2)c1cc(ccc1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.5030675
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
1.1577286
LogD (pH = 7.4)
1.1915867
Log P
1.1919763
Molar Refractivity
122.0063
Polarizability
44.385242
Polar Surface Area
116.63
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.34
LOG S
-4.57
Solubility (Water)
1.06e-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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