Molecule
ID:120310
General Information
Molecular Formula
C₁₈H₂₅N₃O₄
Molecular Mass
347.4088
Exact Mass
347.1845063
Charge
0
InChI
InChI=1S/C18H25N3O4/c1-11(2)6-14(17(23)24)19-18(25)20-8-12-7-13(10-20)15-4-3-5-16(22)21(15)9-12/h3-5,11-14H,6-10H2,1-2H3,(H,19,25)(H,23,24)/t12?,13?,14-/m0/s1
InChIKey
XYCDTEXPPATTQV-RUXDESIVSA-N
Canonic Smiles
CC(C[C@@H](C(=O)O)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
Isomeric Smiles
n12c([C@@H]3CN(C(=O)N[C@H](C(=O)O)CC(C)C)C[C@H](C2)C3)cccc1=O
Calculated Properties
JChem
Acid pKa
4.0739536
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.91755414
LogD (pH = 7.4)
-2.5940576
Log P
0.5210769
Molar Refractivity
94.3197
Polarizability
35.34042
Polar Surface Area
89.95
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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