Molecule

ID:737359

General Information
Structure
Molecular Formula
C₁₇H₂₆N₄O
Molecular Mass
302.41454
Exact Mass
302.21066147
Charge
0
InChI
InChI=1S/C17H26N4O/c1-3-14-5-4-6-15(11-14)18-17(22)21-10-9-20-8-7-19(2)12-16(20)13-21/h4-6,11,16H,3,7-10,12-13H2,1-2H3,(H,18,22)
InChIKey
IDBYABUSAWAWOH-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc(c1)NC(=O)N1CCN2C(C1)CN(CC2)C
Isomeric Smiles
C(=O)(N1CC2N(CC1)CCN(C2)C)Nc1cc(ccc1)CC
Calculated Properties
JChem
Acid pKa
13.40274
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.2833722
LogD (pH = 7.4)
1.4570367
Log P
2.0367591
Molar Refractivity
90.8037
Polarizability
34.436108
Polar Surface Area
38.82
Rotatable Bonds
2
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
3
H Donor
1
Log P
2.47
LOG S
-3.51
Polar Surface Area
38.82
Rotatable Bonds
2
Data Source
Names and Identifiers
Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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