Molecule

ID:4602

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₅O
Molecular Mass
323.39224
Exact Mass
323.17461032
Charge
0
InChI
InChI=1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)
InChIKey
XWWRLKIBRPJQJX-UHFFFAOYSA-N
Canonic Smiles
C1CCC(CC1)COc1nc(Nc2ccccc2)nc2c1[nH]cn2
Isomeric Smiles
c1(nc(OCC2CCCCC2)c2[nH]cnc2n1)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
9.879106
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.330633
LogD (pH = 7.4)
4.329486
Log P
4.3307796
Molar Refractivity
94.1595
Polarizability
35.77975
Polar Surface Area
75.72
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.54
LOG S
-4.2
Solubility (Water)
2.05e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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