Molecule
ID:119675
General Information
Molecular Formula
C₁₈H₂₅N₃O₄
Molecular Mass
347.4088
Exact Mass
347.1845063
Charge
0
InChI
InChI=1S/C18H25N3O4/c1-11(2)16(17(23)25-3)19-18(24)20-8-12-7-13(10-20)14-5-4-6-15(22)21(14)9-12/h4-6,11-13,16H,7-10H2,1-3H3,(H,19,24)/t12?,13?,16-/m0/s1
InChIKey
NUQPTKQWLJVZRL-ZUEPYMLJSA-N
Canonic Smiles
COC(=O)[C@H](C(C)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
Isomeric Smiles
n12c([C@@H]3CN(C(=O)N[C@H](C(=O)OC)C(C)C)C[C@H](C2)C3)cccc1=O
Calculated Properties
JChem
Acid pKa
14.732213
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3003555
LogD (pH = 7.4)
0.300356
Log P
0.30035603
Molar Refractivity
94.4108
Polarizability
35.584938
Polar Surface Area
78.95
Rotatable Bonds
4
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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