Molecule

ID:1410

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₄O₄
Molecular Mass
304.30124
Exact Mass
304.11715501
Charge
0
InChI
InChI=1S/C14H16N4O4/c15-9(14(21)22)5-8-6-10(12(20)7-11(8)19)17-18-13-3-1-2-4-16-13/h1-4,6-9,17,20H,5,15H2,(H,16,18)(H,21,22)/t8-,9-/m0/s1
InChIKey
AZUQIXJQZOMXAS-IUCAKERBSA-N
Canonic Smiles
OC(=O)[C@H](C[C@H]1C=C(NNc2ccccn2)C(=CC1=O)O)N
Isomeric Smiles
N[C@@H](C[C@H]1C=C(NNc2ccccn2)C(=CC1=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.6279293
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-6.127492
LogD (pH = 7.4)
-5.4180045
Log P
-5.038614
Molar Refractivity
92.821
Polarizability
29.874275
Polar Surface Area
137.57
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.3
LOG S
-2.43
Solubility (Water)
1.12e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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