Molecule
ID:120964
General Information
Molecular Formula
C₁₁H₁₃N₅O
Molecular Mass
231.25382
Exact Mass
231.11201006
Charge
0
InChI
InChI=1S/C11H13N5O/c12-11-14-9(15-16-11)6-7-13-10(17)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,17)(H3,12,14,15,16)
InChIKey
BZVIGDIBYGJAIP-UHFFFAOYSA-N
Canonic Smiles
Nc1n[nH]c(n1)CCNC(=O)c1ccccc1
Isomeric Smiles
n1c(n[nH]c1CCNC(=O)c1ccccc1)N
Calculated Properties
JChem
Acid pKa
12.71432
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.5495868
LogD (pH = 7.4)
0.54973495
Log P
0.5497389
Molar Refractivity
66.18
Polarizability
23.522348
Polar Surface Area
96.69
Rotatable Bonds
4
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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