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Chemical ID: 5795885
Chemical ID:
5795885
Name [?]:
1-(4-chlorophenyl)-3-(3-nitrophenyl)-prop-2-en-1-one
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C=CC(=O)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C15H10ClNO3/c16-13-7-5-12(6-8-13)15(18)9-4-11-2-1-3-14(10-11)17(19)20/h1-10H
InChi Info:
AuxInfo=1/0/N:1,2,6,10,15,19,16,18,11,4,3,14,17,5,12,20,7,13,8,9/E:(5,6)(7,8)(19,20)/CRV:17.5/rA:20nCCCCCCN+OO-CCCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H10ClNO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.84265 |
Area: | 477.757 |
Solvation: | -7.10128 |
Coulombic: | -23.1108 |
Bond Count [?]
All: | 21 |
Single: | 12 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 287.698 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.24 |
LogP (Chemaxon): | 4.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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