Molecule

ID:5892

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇N₅O
Molecular Mass
319.36048
Exact Mass
319.14331019
Charge
0
InChI
InChI=1S/C18H17N5O/c1-10-2-4-11(5-3-10)6-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H3,19,22,23,24)
InChIKey
SPVJRTJUEVXOMS-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)CCc1c2nc[nH]c2cc2c1nc(N)[nH]c2=O
Isomeric Smiles
C(c1c2nc(N)[nH]c(=O)c2cc2[nH]cnc12)Cc1ccc(C)cc1
Calculated Properties
JChem
Acid pKa
11.094608
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.818022
LogD (pH = 7.4)
2.8328524
Log P
2.833104
Molar Refractivity
94.4786
Polarizability
35.323498
Polar Surface Area
96.16
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.1
LOG S
-4.27
Solubility (Water)
1.73e-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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