Molecule

ID:2259

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₇O
Molecular Mass
207.19266
Exact Mass
207.08685794
Charge
0
InChI
InChI=1S/C7H9N7O/c8-5(3-15)1-6-2-14(4-9-6)7-10-12-13-11-7/h2-5H,1,8H2,(H,10,11,12,13)/t5-/m1/s1
InChIKey
OOFNCFXOGMDAEN-RXMQYKEDSA-N
Canonic Smiles
O=C[C@@H](Cc1ncn(c1)c1nnn[nH]1)N
Isomeric Smiles
N[C@H](Cc1cn(cn1)c1[nH]nnn1)C=O
Calculated Properties
JChem
Acid pKa
6.2395644
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-3.9492826
LogD (pH = 7.4)
-3.1692045
Log P
-3.1379776
Molar Refractivity
63.2954
Polarizability
19.057398
Polar Surface Area
115.37
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.99
LOG S
-1.62
Solubility (Water)
4.97e+00 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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