Molecule

ID:4629

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂N₆O₂
Molecular Mass
366.41698
Exact Mass
366.18042397
Charge
0
InChI
InChI=1S/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/t12-,15-/m0/s1
InChIKey
IWOOJEZSDPRYAZ-WFASDCNBSA-N
Canonic Smiles
O=C(Nc1cccc2c1[C@@H]1CCCN1C2=O)Nc1n[nH]c(c1)[C@@H]1CCCN1
Isomeric Smiles
c12[C@H]3N(C(=O)c1cccc2NC(=O)Nc1cc([nH]n1)[C@@H]1CCCN1)CCC3
Calculated Properties
JChem
Acid pKa
10.62513
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-1.6320556
LogD (pH = 7.4)
-0.30021492
Log P
1.3241323
Molar Refractivity
105.028
Polarizability
37.82149
Polar Surface Area
102.15
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.21
LOG S
-3.97
Solubility (Water)
3.95e-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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