Molecule

ID:134415

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₅O₄
Molecular Mass
371.39044
Exact Mass
371.15935418
Charge
0
InChI
InChI=1S/C18H21N5O4/c24-8-12-14(25)15(26)18(27-12)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,24-26H,6-8H2,(H,19,20,21)
InChIKey
LGZYEDZSPHLISU-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCCc1ccccc1
Isomeric Smiles
c1ccc(cc1)CCNc1c2c(ncn1)n(cn2)C1C(C(C(O1)CO)O)O
Calculated Properties
JChem
Acid pKa
12.4539995
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
0.13372114
LogD (pH = 7.4)
0.22260815
Log P
0.22387454
Molar Refractivity
98.0566
Polarizability
37.620228
Polar Surface Area
125.55
Rotatable Bonds
6
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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