Chemical ID: 7316548

COc1cc(ccc1O)C(=O)C=Cc2ccc(c(c2)[N+](=O)[O-])Cl
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

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