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Chemical ID: 4665414
Chemical ID:
4665414
Name [?]:
2-(4-pyridylmethylene)indan-1-one
SMILES [?]:
c1ccc2c(c1)CC(=Cc3ccncc3)C2=O
InChi [?]:
InChI=1/C15H11NO/c17-15-13(9-11-5-7-16-8-6-11)10-12-3-1-2-4-14(12)15/h1-9H,10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,11,15,12,14,9,7,10,5,8,4,16,13,17/E:(5,6)(7,8)/rA:17nCCCCCCCCCCCCNCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s4s8;d16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11NO |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.57798 |
Area: | 401.882 |
Solvation: | -2.46906 |
Coulombic: | -14.4415 |
Bond Count [?]
All: | 19 |
Single: | 11 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 221.254 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.25 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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