Molecule

ID:38718

General Information
Structure
MolImage
Molecular Formula
C₃₇H₃₄N₂O₈
Molecular Mass
634.67446
Exact Mass
634.23151606
Charge
0
InChI
InChI=1S/C37H34N2O8/c40-34(41)32(38-36(44)46-20-30-26-14-5-1-10-22(26)23-11-2-6-15-27(23)30)18-9-19-33(35(42)43)39-37(45)47-21-31-28-16-7-3-12-24(28)25-13-4-8-17-29(25)31/h1-8,10-17,30-33H,9,18-21H2,(H,38,44)(H,39,45)(H,40,41)(H,42,43)
InChIKey
CLIICLOTPVVZBF-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)CCCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(CCCC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.2031865
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
2.3034823
LogD (pH = 7.4)
-0.49325478
Log P
6.2273846
Molar Refractivity
171.799
Polarizability
69.10007
Polar Surface Area
151.26
Rotatable Bonds
14
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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