Molecule

ID:5343

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇N₅O₂
Molecular Mass
335.35988
Exact Mass
335.13822481
Charge
0
InChI
InChI=1S/C18H17N5O2/c1-25-11-5-2-10(3-6-11)4-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-3,5-6,8-9H,4,7H2,1H3,(H,20,21)(H3,19,22,23,24)
InChIKey
UKRVQKUVWNDGMN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CCc1c2nc[nH]c2cc2c1nc(N)[nH]c2=O
Isomeric Smiles
c1c2c(=O)[nH]c(N)nc2c(CCc2ccc(OC)cc2)c2nc[nH]c12
Calculated Properties
JChem
Acid pKa
11.094619
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.1478345
LogD (pH = 7.4)
2.1617696
Log P
2.1620111
Molar Refractivity
95.9006
Polarizability
36.074253
Polar Surface Area
105.39
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.95
LOG S
-4.06
Solubility (Water)
2.89e-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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