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Chemical ID: 7320573
Chemical ID:
7320573
Name [?]:
N-(1-cyanocyclohexyl)-2-(4-nitrophenoxy)-acetamide
SMILES [?]:
c1cc(ccc1[N+](=O)[O-])OCC(=O)NC2(CCCCC2)C#N
InChi [?]:
InChI=1/C15H17N3O4/c16-11-15(8-2-1-3-9-15)17-14(19)10-22-13-6-4-12(5-7-13)18(20)21/h4-7H,1-3,8-10H2,(H,17,19)
InChi Info:
AuxInfo=1/1/N:18,17,19,1,5,2,4,16,20,11,21,6,3,12,15,22,14,7,13,8,9,10/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:18.5/rA:22nCCCCCCN+OO-OCCONCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;s10;s11;d12;s12;s14;s15;s16;s17;s18;s15s19;s15;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17N3O4 |
All Atoms: | 39 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.18139 |
Area: | 508.306 |
Solvation: | -10.5263 |
Coulombic: | -41.9339 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 303.313 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.95 |
LogP (Chemaxon): | 2.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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