Molecule

ID:5891

General Information
Structure
Molecular Formula
C₁₇H₁₅N₅O
Molecular Mass
305.3339
Exact Mass
305.12766013
Charge
0
InChI
InChI=1S/C17H15N5O/c18-17-21-14-11(7-6-10-4-2-1-3-5-10)15-13(19-9-20-15)8-12(14)16(23)22-17/h1-5,8-9H,6-7H2,(H,19,20)(H3,18,21,22,23)
InChIKey
PBZAIUVFRISTSZ-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]c(=O)c2c(n1)c(CCc1ccccc1)c1c(c2)[nH]cn1
Isomeric Smiles
C(Cc1c2nc(N)[nH]c(=O)c2cc2[nH]cnc12)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.094592
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.300105
LogD (pH = 7.4)
2.3193822
Log P
2.3196826
Molar Refractivity
89.4374
Polarizability
33.558784
Polar Surface Area
96.16
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.91
LOG S
-3.97
Solubility (Water)
3.25e-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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