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Chemical ID: 4678277
Chemical ID:
4678277
Name [?]:
6-chloro-2-(3-pyridylmethylene)indan-1-one
SMILES [?]:
c1cc(cnc1)C=C2Cc3ccc(cc3C2=O)Cl
InChi [?]:
InChI=1/C15H10ClNO/c16-13-4-3-11-7-12(15(18)14(11)8-13)6-10-2-1-5-17-9-10/h1-6,8-9H,7H2
InChi Info:
AuxInfo=1/0/N:1,2,11,12,6,7,9,14,4,3,10,8,13,15,16,18,5,17/rA:18nCCCCNCCCCCCCCCCCOCl/rB:s1;d2;s3;d4;d1s5;s3;w7;s8;s9;s10;d11;s12;d13;d10s14;s8s15;d16;s13;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H10ClNO |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.42542 |
Area: | 437.335 |
Solvation: | -2.50796 |
Coulombic: | -14.4721 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 255.699 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.87 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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