Molecule

ID:2543

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₆N₆O₃
Molecular Mass
446.50164
Exact Mass
446.20663872
Charge
0
InChI
InChI=1S/C24H26N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-8,10,12,14,16,20,31H,9,11,13,15H2,(H2,25,32)(H2,26,28,33)/t20-/m1/s1
InChIKey
KCCUBLLGAMGDJL-HXUWFJFHSA-N
Canonic Smiles
OC[C@H](n1cnc(c1)C(=O)N)CCn1ccc2c1cc(cc2)NC(=O)NCc1ccccc1
Isomeric Smiles
c1n(cnc1C(=O)N)[C@@H](CO)CCn1ccc2c1cc(cc2)NC(=O)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.079049
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
1.7168221
LogD (pH = 7.4)
1.7209859
Log P
1.7210402
Molar Refractivity
126.565
Polarizability
48.209923
Polar Surface Area
127.2
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.96
LOG S
-3.86
Solubility (Water)
6.16e-02 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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