Molecule

ID:44701

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₃
Molecular Mass
237.2551
Exact Mass
237.11134136
Charge
0
InChI
InChI=1S/C11H15N3O3/c1-17-11-8-9(2-3-10(11)14(15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3
InChIKey
HPFKHBWFRKOXLW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1[N+](=O)[O-])N1CCNCC1
Isomeric Smiles
C1CN(CCN1)c1cc(c(cc1)[N+](=O)[O-])OC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.6498002
LogD (pH = 7.4)
-0.10002415
Log P
1.3276743
Molar Refractivity
65.0299
Polarizability
24.044548
Polar Surface Area
70.32
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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