Molecule

ID:3886

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₉N₅O₅
Molecular Mass
359.42126
Exact Mass
359.21686905
Charge
0
InChI
InChI=1S/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/t10-,11-/m0/s1
InChIKey
QPQNJAXBPHVASB-QWRGUYRKSA-N
Canonic Smiles
CC(C[C@@H](C(=O)NCCCCNC(=N)N)NC(=O)[C@H](CC(=O)O)O)C
Isomeric Smiles
CC(C)C[C@H](NC(=O)[C@@H](O)CC(=O)O)C(=O)NCCCCNC(=N)N
Calculated Properties
JChem
Acid pKa
3.945092
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-3.1875644
LogD (pH = 7.4)
-3.1778154
Log P
-3.1777613
Molar Refractivity
100.7395
Polarizability
35.070156
Polar Surface Area
177.63
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.07
LOG S
-2.56
Solubility (Water)
1.10e+00 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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