Molecule
ID:119423
General Information
Molecular Formula
C₂₁H₂₃N₃O₄
Molecular Mass
381.42502
Exact Mass
381.16885623
Charge
0
InChI
InChI=1S/C21H23N3O4/c25-19-8-4-7-18-16-9-15(12-24(18)19)11-23(13-16)21(28)22-17(20(26)27)10-14-5-2-1-3-6-14/h1-8,15-17H,9-13H2,(H,22,28)(H,26,27)/t15?,16?,17-/m0/s1
InChIKey
IZAYJNCKDMBXTP-JCYILVPMSA-N
Canonic Smiles
O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N[C@H](C(=O)O)Cc1ccccc1
Isomeric Smiles
n12c([C@@H]3CN(C(=O)N[C@H](C(=O)O)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
Calculated Properties
JChem
Acid pKa
3.9887378
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.59700996
LogD (pH = 7.4)
-2.2422042
Log P
0.9232931
Molar Refractivity
105.2651
Polarizability
39.379284
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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