Molecule

ID:6264

General Information
Structure
Molecular Formula
C₁₄H₂₁N₃O₄
Molecular Mass
295.33424
Exact Mass
295.15320617
Charge
0
InChI
InChI=1S/C14H21N3O4/c1-9-7-17(14(20)15-13(9)19)12-6-10(18)11(21-12)8-16-4-2-3-5-16/h7,10-12,18H,2-6,8H2,1H3,(H,15,19,20)/t10-,11+,12+/m1/s1
InChIKey
XUSBTLVYPZUOAW-WOPDTQHZSA-N
Canonic Smiles
O[C@@H]1C[C@H](O[C@H]1CN1CCCC1)n1cc(C)c(=O)[nH]c1=O
Isomeric Smiles
C1CCCN1C[C@@H]1O[C@@H](C[C@H]1O)n1cc(C)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
9.98962
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.0955656
LogD (pH = 7.4)
-1.4234644
Log P
-0.263126
Molar Refractivity
74.6798
Polarizability
29.426144
Polar Surface Area
82.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.4
LOG S
-0.87
Solubility (Water)
3.99e+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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