Molecule

ID:3204

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₉N₅O₄
Molecular Mass
379.45396
Exact Mass
379.22195443
Charge
0
InChI
InChI=1S/C18H29N5O4/c1-12(13(2)24)22-16(25)15(9-6-10-21-17(19)20)23-18(26)27-11-14-7-4-3-5-8-14/h3-5,7-8,12,15,17,21H,6,9-11,19-20H2,1-2H3,(H,22,25)(H,23,26)/t12-,15-/m0/s1
InChIKey
SLLMMFWUJVANSC-WFASDCNBSA-N
Canonic Smiles
NC(NCCC[C@@H](C(=O)N[C@H](C(=O)C)C)NC(=O)OCc1ccccc1)N
Isomeric Smiles
C(=O)(N[C@@H](CCCNC(N)N)C(=O)N[C@@H](C)C(=O)C)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.845971
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-0.8997087
LogD (pH = 7.4)
0.2713739
Log P
0.35199267
Molar Refractivity
100.6501
Polarizability
40.207333
Polar Surface Area
148.57
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.76
LOG S
-3.05
Solubility (Water)
3.39e-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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