Molecule
ID:121255
General Information
Molecular Formula
C₁₃H₂₂N₄O
Molecular Mass
250.33998
Exact Mass
250.17936134
Charge
0
InChI
InChI=1S/C13H22N4O/c1-16(2)8-7-15-13(18)11-9-10(14)5-6-12(11)17(3)4/h5-6,9H,7-8,14H2,1-4H3,(H,15,18)
InChIKey
GVLYULGDEWYJCN-UHFFFAOYSA-N
Canonic Smiles
CN(CCNC(=O)c1cc(N)ccc1N(C)C)C
Isomeric Smiles
c1(c(ccc(c1)N)N(C)C)C(=O)NCCN(C)C
Calculated Properties
JChem
Acid pKa
15.395093
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.6543698
LogD (pH = 7.4)
-0.7954838
Log P
0.3453246
Molar Refractivity
77.1812
Polarizability
28.013536
Polar Surface Area
61.6
Rotatable Bonds
5
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
No Data Available
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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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