Molecule
ID:51744
General Information
Molecular Formula
C₅H₇N₃O
Molecular Mass
125.12858
Exact Mass
125.05891186
Charge
0
InChI
InChI=1S/C5H7N3O/c6-3-5(1-2-5)4(9)8-7/h1-2,7H2,(H,8,9)
InChIKey
NEOZWNXNSMVZNG-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1(CC1)C#N
Isomeric Smiles
C1(C(=O)NN)(CC1)C#N
Calculated Properties
JChem
Acid pKa
9.989254
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.74180406
LogD (pH = 7.4)
-0.7423225
Log P
-0.741312
Molar Refractivity
31.5467
Polarizability
11.75692
Polar Surface Area
78.91
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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