Molecule

ID:184

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₅O₃
Molecular Mass
253.2578
Exact Mass
253.11748937
Charge
0
InChI
InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
InChIKey
JNTOCHDNEULJHD-UHFFFAOYSA-N
Canonic Smiles
OCC(CCn1cnc2c1[nH]c(N)nc2=O)CO
Isomeric Smiles
OCC(CCn1c2[nH]c(nc(=O)c2nc1)N)CO
Calculated Properties
JChem
Acid pKa
8.010395
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-1.5503044
LogD (pH = 7.4)
-1.6381645
Log P
-1.5479089
Molar Refractivity
64.5919
Polarizability
23.673088
Polar Surface Area
125.76
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.86
LOG S
-1.53
Solubility (Water)
7.45e+00 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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