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Chemical ID: 7260084
Chemical ID:
7260084
Name [?]:
2-[(4-acetylpiperazin-1-yl)carbonylmethoxy]benzonitrile
SMILES [?]:
CC(=O)N1CCN(CC1)C(=O)COc2ccccc2C#N
InChi [?]:
InChI=1/C15H17N3O3/c1-12(19)17-6-8-18(9-7-17)15(20)11-21-14-5-3-2-4-13(14)10-16/h2-5H,6-9,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,15,5,9,6,8,20,12,2,19,14,10,21,4,7,3,11,13/E:(6,7)(8,9)/rA:21nCCONCCNCCCOCOCCCCCCCN/rB:s1;d2;s2;s4;s5;s6;s7;s4s8;s7;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s19;t20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17N3O3 |
All Atoms: | 38 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.22249 |
Area: | 496.376 |
Solvation: | -6.1869 |
Coulombic: | -40.6432 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 287.314 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 0.41 |
LogP (Chemaxon): | -0.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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