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Chemical ID: 6314246
Chemical ID:
6314246
Name [?]:
2-azepan-1-yl-N-(2-cyanophenyl)-acetamide
SMILES [?]:
c1ccc(c(c1)C#N)NC(=O)CN2CCCCCC2
InChi [?]:
InChI=1/C15H19N3O/c16-11-13-7-3-4-8-14(13)17-15(19)12-18-9-5-1-2-6-10-18/h3-4,7-8H,1-2,5-6,9-10,12H2,(H,17,19)
InChi Info:
AuxInfo=1/1/N:16,17,1,2,15,18,6,3,14,19,7,12,5,4,10,8,9,13,11/E:(1,2)(5,6)(9,10)/rA:19nCCCCCCCNNCOCNCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;t7;s4;s9;d10;s10;s12;s13;s14;s15;s16;s17;s13s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19N3O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.80148 |
Area: | 456.076 |
Solvation: | -2.60041 |
Coulombic: | -29.7135 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 257.331 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.18 |
LogP (Chemaxon): | 2.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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