Molecule

ID:1982

General Information
Structure
Molecular Formula
C₁₁H₁₅N₅O₄
Molecular Mass
281.2679
Exact Mass
281.11240399
Charge
0
InChI
InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6-,8-,9-/m0/s1
InChIKey
KBIDJCVAURJXFG-VQVVZVRGSA-N
Canonic Smiles
OC[C@@H]1N[C@H]([C@@H]([C@H]1O)O)c1c[nH]c2c1nc(N)[nH]c2=O
Isomeric Smiles
Nc1nc2c(c[nH]c2c(=O)[nH]1)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
7.479493
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-5.786207
LogD (pH = 7.4)
-4.1343284
Log P
-3.7732463
Molar Refractivity
65.685
Polarizability
27.012018
Polar Surface Area
157.38
Rotatable Bonds
2
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.88
LOG S
-1.44
Solubility (Water)
1.03e+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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