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Chemical ID: 6728463
Chemical ID:
6728463
Name [?]:
2-(2-methylpropylidene)-5-(1H-pyridin-4-ylmethylene)cyclopentan-1-one
SMILES [?]:
CC(C)C=C1CCC(=Cc2cc[nH+]cc2)C1=O
InChi [?]:
InChI=1/C15H17NO/c1-11(2)9-13-3-4-14(15(13)17)10-12-5-7-16-8-6-12/h5-11H,3-4H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,6,7,11,15,12,14,4,9,2,10,5,8,16,13,17/E:(1,2)(5,6)(7,8)/rA:17nCCCCCCCCCCCCN+CCCO/rB:s1;s2;s2;w4;s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s5s8;d16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H18NO+ |
All Atoms: | 35 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.9053 |
Area: | 422.241 |
Solvation: | -32.4613 |
Coulombic: | -2.95048 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 228.31 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.4 |
LogP (Chemaxon): | 2.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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