Molecule

ID:3175

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₃N₅O₅
Molecular Mass
341.36292
Exact Mass
341.16991886
Charge
0
InChI
InChI=1S/C14H23N5O5/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1
InChIKey
QPJWMZVTNXFTKV-JMJZKYOTSA-N
Canonic Smiles
CCCN(C(=O)[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)NC(=N)N)C(=O)O)C
Isomeric Smiles
CCCN(C)C(=O)[C@@H]1OC(=C[C@H](NC(=N)N)[C@H]1NC(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7997653
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-3.6801727
LogD (pH = 7.4)
-3.6731498
Log P
-3.6731198
Molar Refractivity
95.3134
Polarizability
32.36067
Polar Surface Area
157.84
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.68
LOG S
-2.83
Solubility (Water)
5.03e-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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