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Chemical ID: 4381136
Chemical ID:
4381136
Name [?]:
N-(5-bromo-2-pyridyl)-4-butyl-benzamide
SMILES [?]:
CCCCc1ccc(cc1)C(=O)Nc2ccc(cn2)Br
InChi [?]:
InChI=1/C16H17BrN2O/c1-2-3-4-12-5-7-13(8-6-12)16(20)19-15-10-9-14(17)11-18-15/h5-11H,2-4H2,1H3,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,6,10,7,9,16,15,18,5,8,17,14,11,20,19,13,12/E:(5,6)(7,8)/rA:20nCCCCCCCCCCCONCCCCCNBr/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17BrN2O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.93291 |
Area: | 507.418 |
Solvation: | -2.75253 |
Coulombic: | -27.2063 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 333.223 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.31 |
LogP (Chemaxon): | 4.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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