Molecule

ID:16780

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃N₃O₂
Molecular Mass
171.19702
Exact Mass
171.10077667
Charge
0
InChI
InChI=1S/C7H13N3O2/c1-2-5(6(11)12)10-7-8-3-4-9-7/h5H,2-4H2,1H3,(H,11,12)(H2,8,9,10)
InChIKey
KKZCHTCGNOOKLK-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)NC1=NCCN1
Isomeric Smiles
C1(=NCCN1)NC(C(=O)O)CC
Calculated Properties
JChem
Acid pKa
3.561747
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.7092543
LogD (pH = 7.4)
-1.7052116
Log P
-1.7052765
Molar Refractivity
43.0233
Polarizability
16.491938
Polar Surface Area
73.72
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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