Molecule

ID:1417

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉N₅O₄
Molecular Mass
357.36386
Exact Mass
357.14370411
Charge
0
InChI
InChI=1S/C17H19N5O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-6,8,15,20,23H,7,18-19H2,1H3,(H,24,25)/b12-5-/t8-,15+/m1/s1
InChIKey
JUWJATLABHTRDF-JURWUIOISA-N
Canonic Smiles
OC(=O)CN1C(=O)/C(=C/c2c[nH]c3c2c(N)ccc3)/N=C1[C@H]([C@H](O)C)N
Isomeric Smiles
C[C@@H](O)[C@H](N)C1=N/C(=C\c2c[nH]c3cccc(N)c23)/C(=O)N1CC(=O)O
Calculated Properties
JChem
Acid pKa
3.7553506
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-3.2568965
LogD (pH = 7.4)
-3.4576795
Log P
-3.2596273
Molar Refractivity
95.6922
Polarizability
36.957703
Polar Surface Area
158.03
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.62
LOG S
-3.23
Solubility (Water)
2.11e-01 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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