Molecule

ID:133706

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄N₆O₄
Molecular Mass
388.42096
Exact Mass
388.18590328
Charge
0
InChI
InChI=1S/C18H24N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13+,14-,18+/m0/s1
InChIKey
FDEACFAXFCKCHZ-MOROJQBDSA-N
Canonic Smiles
CCCCC#Cc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C(=O)NCC
Isomeric Smiles
CCCCC#Cc1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)C(=O)NCC)O)O)N
Calculated Properties
JChem
Acid pKa
12.391074
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
0.8605046
LogD (pH = 7.4)
0.86058426
Log P
0.86058974
Molar Refractivity
98.6675
Polarizability
38.679424
Polar Surface Area
148.41
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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