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Chemical ID: 6401571
Chemical ID:
6401571
Name [?]:
N-cyclooctyl-3-nitro-benzamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C(=O)NC2CCCCCCC2
InChi [?]:
InChI=1/C15H20N2O3/c18-15(12-7-6-10-14(11-12)17(19)20)16-13-8-4-2-1-3-5-9-13/h6-7,10-11,13H,1-5,8-9H2,(H,16,18)
InChi Info:
AuxInfo=1/1/N:17,16,18,15,19,1,2,14,20,6,4,3,13,5,10,12,7,11,8,9/E:(2,3)(4,5)(8,9)(19,20)/CRV:17.5/rA:20nCCCCCCN+OO-CONCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;s13;s14;s15;s16;s17;s18;s13s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20N2O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.79625 |
Area: | 471.137 |
Solvation: | -6.98218 |
Coulombic: | -34.6356 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 276.331 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.16 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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