Molecule

ID:4748

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀N₄O₂
Molecular Mass
370.4885
Exact Mass
370.23687622
Charge
0
InChI
InChI=1S/C21H30N4O2/c22-20(23)17-10-7-16(8-11-17)14-24-21(27)18-6-3-13-25(18)19(26)12-9-15-4-1-2-5-15/h7-8,10-11,15,18H,1-6,9,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1
InChIKey
BNCHHUFGEOJCNH-SFHVURJKSA-N
Canonic Smiles
O=C([C@@H]1CCCN1C(=O)CCC1CCCC1)NCc1ccc(cc1)C(=N)N
Isomeric Smiles
O=C(NCc1ccc(C(=N)N)cc1)[C@@H]1CCCN1C(=O)CCC1CCCC1
Calculated Properties
JChem
Acid pKa
15.346034
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.5387635
LogD (pH = 7.4)
-0.5296999
Log P
1.8765796
Molar Refractivity
116.4115
Polarizability
40.758667
Polar Surface Area
99.28
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.28
LOG S
-3.75
Solubility (Water)
6.65e-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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