Molecule

ID:42819

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄O₃
Molecular Mass
264.28044
Exact Mass
264.12224039
Charge
0
InChI
InChI=1S/C12H16N4O3/c13-14-12(17)10-8-9(4-5-11(10)16(18)19)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,13H2,(H,14,17)
InChIKey
YPXWAFUPOBRYSQ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(ccc1[N+](=O)[O-])N1CCCCC1
Isomeric Smiles
c1(c([N+](=O)[O-])ccc(c1)N1CCCCC1)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.186445
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.4252071
LogD (pH = 7.4)
1.4257907
Log P
1.4258046
Molar Refractivity
73.5158
Polarizability
26.13116
Polar Surface Area
104.18
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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