Molecule

ID:1504

General Information
Structure
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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(CCn1cnc2c1nc(N)[nH]c2=O)CO
Isomeric Smiles
Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1
Calculated Properties
JChem
LogD (pH = 7.4)
-2.07
LogD (pH = 5.5)
-2.07
Log P
-2.07
Rotatable Bonds
5
H Donor
4
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
10.17
Polar Surface Area
125.76
Polarizability
25.20
Molar Refractivity
65.03
LOG S
-1.27
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
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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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