Molecule

ID:79840

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇N₅O₆
Molecular Mass
399.35748
Exact Mass
399.11788329
Charge
0
InChI
InChI=1S/C18H17N5O6/c1-19(2)18(20(3)4)17-13-7-10(21(24)25)5-6-12(13)16-14(17)8-11(22(26)27)9-15(16)23(28)29/h5-9H,1-4H3
InChIKey
GXTFCOHYCWLJQH-UHFFFAOYSA-N
Canonic Smiles
CN(C(=C1c2cc(ccc2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N(C)C)C
Isomeric Smiles
[N+](=O)(c1cc(cc2c1c1ccc(cc1C2=C(N(C)C)N(C)C)[N+](=O)[O-])[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
1.5313058
LogD (pH = 7.4)
3.2271297
Log P
3.6816425
Molar Refractivity
127.0591
Polarizability
39.345833
Polar Surface Area
143.94
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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