Molecule

ID:127475

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₂
Molecular Mass
235.28228
Exact Mass
235.1320768
Charge
0
InChI
InChI=1S/C12H17N3O2/c1-9-7-10(17-12(16)13-2)5-6-11(9)14-8-15(3)4/h5-8H,1-4H3,(H,13,16)
InChIKey
NPCUJHYOBSHUJJ-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)Oc1ccc(c(c1)C)/N=C/N(C)C
Isomeric Smiles
O=C(Oc1cc(C)c(cc1)/N=C/N(C)C)NC
Calculated Properties
JChem
Acid pKa
14.771998
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.19048274
LogD (pH = 7.4)
-0.05177629
Log P
1.5903366
Molar Refractivity
68.6594
Polarizability
25.028097
Polar Surface Area
53.93
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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