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Chemical ID: 5704060
Chemical ID:
5704060
Name [?]:
7-(2-methoxyphenyl)azaniumylidenecyclohepta-1,3,5-trien-1-olate
SMILES [?]:
COc1ccccc1[NH+]=c2cccccc2[O-]
InChi [?]:
InChI=1/C14H13NO2/c1-17-14-10-6-5-8-12(14)15-11-7-3-2-4-9-13(11)16/h2-10H,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,13,12,14,6,5,11,7,15,4,10,8,16,3,9,17,2/rA:17nCOCCCCCCN+CCCCCCCO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s12;d13;s14;s10d15;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13NO2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -12.7389 |
Area: | 403.407 |
Solvation: | -22.8241 |
Coulombic: | -44.3775 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 227.259 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.0 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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