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Chemical ID: 7316548
Chemical ID:
7316548
Name [?]:
3-(4-chloro-3-nitro-phenyl)-1-(4-hydroxy-3-methoxy-phenyl)-prop-2-en-1-one
SMILES [?]:
COc1cc(ccc1O)C(=O)C=Cc2ccc(c(c2)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C16H12ClNO5/c1-23-16-9-11(4-7-15(16)20)14(19)6-3-10-2-5-12(17)13(8-10)18(21)22/h2-9,20H,1H3
InChi Info:
AuxInfo=1/0/N:1,15,13,6,16,12,7,19,4,14,5,17,18,10,8,3,23,20,11,9,21,22,2/E:(21,22)/CRV:18.5/rA:23nCOCCCCCCOCOCCCCCCCCN+OO-Cl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;d20;s20;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12ClNO5 |
All Atoms: | 35 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.76328 |
Area: | 537.714 |
Solvation: | -10.6796 |
Coulombic: | -42.9066 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 333.723 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.75 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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