Molecule

ID:83869

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClN₅O
Molecular Mass
291.73616
Exact Mass
291.08868777
Charge
0
InChI
InChI=1S/C13H14ClN5O/c1-18(2)9-11(12(20)8-14)13-15-16-17-19(13)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKey
URFNLKBOOGRJAN-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)/C(=C\N(C)C)/c1nnnn1c1ccccc1
Isomeric Smiles
n1(c2ccccc2)c(nnn1)/C(=C/N(C)C)/C(=O)CCl
Calculated Properties
JChem
Acid pKa
16.03876
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.0556135
LogD (pH = 7.4)
2.0708113
Log P
2.0710087
Molar Refractivity
80.1644
Polarizability
29.590775
Polar Surface Area
63.91
Rotatable Bonds
5
Lipinski's Rule of Five
true
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
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References
Bioactivity
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1-chloro-4-(dimethylamino)-3-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)but-3-en-2-one|1-chloro-4-(dimethylamino)-3-(1-phenyl-1,2,3,4-tetrazol-5-yl)but-3-en-2-one|1-chloro-4-(dimethylamino)-3-(1-phenyl-1H-1... | Molfinder