Molecule

ID:4520

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₆N₂O₄
Molecular Mass
382.45284
Exact Mass
382.18925732
Charge
0
InChI
InChI=1S/C22H26N2O4/c23-20(24)4-2-1-3-17(22(27)28)21-18-11-14(5-6-15(18)12-19(21)26)13-7-9-16(25)10-8-13/h5-11,17,19,21,25-26H,1-4,12H2,(H3,23,24)(H,27,28)/t17-,19+,21+/m1/s1
InChIKey
ZSRRBAKATXAISL-LMNJBCLMSA-N
Canonic Smiles
O[C@H]1Cc2c([C@@H]1[C@H](C(=O)O)CCCCC(=N)N)cc(cc2)c1ccc(cc1)O
Isomeric Smiles
C(CCCC(=N)N)[C@H]([C@H]1c2c(C[C@@H]1O)ccc(c2)c1ccc(cc1)O)C(=O)O
Calculated Properties
JChem
Acid pKa
4.52269
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
1.0103569
LogD (pH = 7.4)
1.0443555
Log P
1.0444484
Molar Refractivity
117.524
Polarizability
42.467
Polar Surface Area
127.63
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.12
LOG S
-4.06
Solubility (Water)
3.32e-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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