Molecule

ID:106395

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄N₆O₄
Molecular Mass
388.42096
Exact Mass
388.18590328
Charge
0
InChI
InChI=1S/C18H24N6O4/c1-10-7-16(26)28-14-8-11(4-5-12(10)14)23-17(27)13(24-15(25)9-19)3-2-6-22-18(20)21/h4-5,7-8,13H,2-3,6,9,19H2,1H3,(H,23,27)(H,24,25)(H4,20,21,22)/t13-/m0/s1
InChIKey
JNTASUHAFOHMQK-ZDUSSCGKSA-N
Canonic Smiles
NCC(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N
Isomeric Smiles
Cc1cc(=O)oc2c1ccc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)c2
Calculated Properties
JChem
Acid pKa
12.340301
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-5.7007847
LogD (pH = 7.4)
-4.012271
Log P
-1.4390645
Molar Refractivity
114.7765
Polarizability
39.267475
Polar Surface Area
172.42
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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