Molecule

ID:289

General Information
Structure
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Molecular Formula
C₂₅H₃₀ClN₃
Molecular Mass
407.9788
Exact Mass
407.21282566
Charge
0
InChI
InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
InChIKey
ZXJXZNDDNMQXFV-UHFFFAOYSA-M
Canonic Smiles
C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C.[Cl-]
Isomeric Smiles
N(c1ccc(/C(=C/2\C=CC(=[N+](C)C)C=C2)/c2ccc(N(C)C)cc2)cc1)(C)C.[Cl-]
Calculated Properties
JChem
LogD (pH = 7.4)
1.39
LogD (pH = 5.5)
1.31
Log P
1.40
Rotatable Bonds
4
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.83
Polar Surface Area
9.49
Polarizability
45.65
Molar Refractivity
146.00
Data Source
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Names and Identifiers
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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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