Molecule

ID:83476

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₂N₂O₆
Molecular Mass
480.55278
Exact Mass
480.22603675
Charge
0
InChI
InChI=1S/C27H32N2O6/c1-26(2,3)35-25(33)29-14-12-27(13-15-29,16-23(30)31)28-24(32)34-17-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,22H,12-17H2,1-3H3,(H,28,32)(H,30,31)
InChIKey
CIAKCFDQHNKBSY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
N1(CCC(NC(=O)OCC2c3c(cccc3)c3c2cccc3)(CC1)CC(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.9516547
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0083363
LogD (pH = 7.4)
0.37814578
Log P
3.5642855
Molar Refractivity
129.8237
Polarizability
51.74785
Polar Surface Area
105.17
Rotatable Bonds
8
Lipinski's Rule of Five
true
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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