Molecule
ID:38664
General Information
Molecular Formula
C₂₁H₂₁NO₄
Molecular Mass
351.39574
Exact Mass
351.14705816
Charge
0
InChI
InChI=1S/C21H21NO4/c23-20(24)19(11-13-9-10-13)22-21(25)26-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18-19H,9-12H2,(H,22,25)(H,23,24)/t19-/m0/s1
InChIKey
DRGUEWQZLABTFG-IBGZPJMESA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CC1CC1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1(C[C@@H](C(=O)O)NC(=O)OCC2c3c(c4c2cccc4)cccc3)CC1
Calculated Properties
JChem
Acid pKa
3.814552
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1475594
LogD (pH = 7.4)
0.58006203
Log P
3.8357012
Molar Refractivity
96.4485
Polarizability
38.790695
Polar Surface Area
75.63
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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