Molecule

ID:6372

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₇O₂
Molecular Mass
337.336
Exact Mass
337.12872276
Charge
0
InChI
InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
InChIKey
PWTBZOIUWZOPFT-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)CCNc1nc(N)n2c(n1)nc(n2)c1ccco1
Isomeric Smiles
c1cc(O)ccc1CCNc1nc2n(c(n1)N)nc(n2)c1ccco1
Calculated Properties
JChem
Acid pKa
10.249353
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
2.9263508
LogD (pH = 7.4)
2.9259017
Log P
2.926515
Molar Refractivity
116.243
Polarizability
33.90701
Polar Surface Area
127.39
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.83
LOG S
-3.13
Solubility (Water)
2.48e-01 g/l
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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