Molecule

ID:73435

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₂
Molecular Mass
195.21842
Exact Mass
195.10077667
Charge
0
InChI
InChI=1S/C9H13N3O2/c10-4-5-12-8-6(9(13)14)2-1-3-7(8)11/h1-3,12H,4-5,10-11H2,(H,13,14)
InChIKey
SWSKNWWEQFLJIL-UHFFFAOYSA-N
Canonic Smiles
NCCNc1c(N)cccc1C(=O)O
Isomeric Smiles
O=C(c1c(c(ccc1)N)NCCN)O
Calculated Properties
JChem
Acid pKa
5.401067
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.3414237
LogD (pH = 7.4)
-2.137175
Log P
-2.141709
Molar Refractivity
56.1582
Polarizability
20.16216
Polar Surface Area
101.37
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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