Molecule

ID:22569

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₅N₃O₃
Molecular Mass
331.4094
Exact Mass
331.18959168
Charge
0
InChI
InChI=1S/C18H25N3O3/c1-11-9-20(10-12(2)24-11)15-7-6-14(21(22)23)13-8-16(18(3,4)5)19-17(13)15/h6-8,11-12,19H,9-10H2,1-5H3
InChIKey
ARBMPOWFFSKILU-UHFFFAOYSA-N
Canonic Smiles
CC1OC(C)CN(C1)c1ccc(c2c1[nH]c(c2)C(C)(C)C)[N+](=O)[O-]
Isomeric Smiles
[nH]1c(cc2c(ccc(c12)N1CC(OC(C1)C)C)[N+](=O)[O-])C(C)(C)C
Calculated Properties
JChem
Acid pKa
14.298383
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.199743
LogD (pH = 7.4)
4.199743
Log P
4.199743
Molar Refractivity
95.3533
Polarizability
36.83307
Polar Surface Area
74.08
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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