Molecule

ID:106544

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₆N₆O₃
Molecular Mass
386.44814
Exact Mass
386.20663872
Charge
0
InChI
InChI=1S/C19H26N6O3/c1-28-16-10-13(9-12-5-2-3-6-14(12)16)24-18(27)15(25-17(26)11-20)7-4-8-23-19(21)22/h2-3,5-6,9-10,15H,4,7-8,11,20H2,1H3,(H,24,27)(H,25,26)(H4,21,22,23)/t15-/m0/s1
InChIKey
CMXOJPNFUOTQBY-HNNXBMFYSA-N
Canonic Smiles
NCC(=O)N[C@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)CCCNC(=N)N
Isomeric Smiles
COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)cc2c1cccc2
Calculated Properties
JChem
Acid pKa
12.511681
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-4.978373
LogD (pH = 7.4)
-3.2903433
Log P
-0.70168686
Molar Refractivity
117.9173
Polarizability
42.012608
Polar Surface Area
155.35
Rotatable Bonds
9
Lipinski's Rule of Five
false
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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