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Chemical ID: 7494806
Chemical ID:
7494806
Name [?]:
cyclohexylideneamino 3-nitrobenzoate
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C(=O)ON=C2CCCCC2
InChi [?]:
InChI=1/C13H14N2O4/c16-13(19-14-11-6-2-1-3-7-11)10-5-4-8-12(9-10)15(17)18/h4-5,8-9H,1-3,6-7H2
InChi Info:
AuxInfo=1/0/N:17,16,18,1,2,15,19,6,4,3,14,5,10,13,7,11,8,9,12/E:(2,3)(6,7)(17,18)/CRV:15.5/rA:19nCCCCCCN+OO-COONCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;d13;s14;s15;s16;s17;s14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14N2O4 |
All Atoms: | 33 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.14743 |
Area: | 459.671 |
Solvation: | -7.34434 |
Coulombic: | -27.1729 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 262.261 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.11 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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