Molecule
ID:42691
General Information
Molecular Formula
C₁₆H₁₇N₅O₃
Molecular Mass
327.33788
Exact Mass
327.13313943
Charge
0
InChI
InChI=1S/C16H17N5O3/c1-9-10(15(24)21(19-9)16(17)18)7-4-8-20-13(22)11-5-2-3-6-12(11)14(20)23/h2-3,5-6,19H,4,7-8H2,1H3,(H3,17,18)
InChIKey
DCBHTZNHGFXRNG-UHFFFAOYSA-N
Canonic Smiles
O=C1N(CCCc2c(C)[nH]n(c2=O)C(=N)N)C(=O)c2c1cccc2
Isomeric Smiles
n1(c(=O)c(c([nH]1)C)CCCN1C(=O)c2c(C1=O)cccc2)C(=N)N
Calculated Properties
JChem
Acid pKa
6.5211864
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.3463121
LogD (pH = 7.4)
-0.49044496
Log P
-0.10086102
Molar Refractivity
109.7354
Polarizability
32.17848
Polar Surface Area
119.59
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
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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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