Molecule

ID:132938

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₇O₄
Molecular Mass
399.40384
Exact Mass
399.16550219
Charge
0
InChI
InChI=1S/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
InChIKey
LDYMCRRFCMRFKB-MOROJQBDSA-N
Canonic Smiles
CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)N
Isomeric Smiles
CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1ncnc2NCc1ccc(cc1)N)O)O
Calculated Properties
JChem
Acid pKa
12.393443
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-1.2600168
LogD (pH = 7.4)
-1.1581279
Log P
-1.1567047
Molar Refractivity
104.5883
Polarizability
39.464554
Polar Surface Area
160.44
Rotatable Bonds
5
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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