Molecule

ID:35508

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇N₃O
Molecular Mass
171.24008
Exact Mass
171.13716218
Charge
0
InChI
InChI=1S/C8H17N3O/c1-2-10-8(12)7-11-5-3-9-4-6-11/h9H,2-7H2,1H3,(H,10,12)
InChIKey
RJUPRYFFXQYDFM-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)CN1CCNCC1
Isomeric Smiles
N1(CC(=O)NCC)CCNCC1
Calculated Properties
JChem
Acid pKa
15.997414
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-4.1236005
LogD (pH = 7.4)
-2.621262
Log P
-1.0942342
Molar Refractivity
48.2956
Polarizability
18.999018
Polar Surface Area
44.37
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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