Chemical ID: 7964412

c1cc(ccc1C=C2COc3ccc(cc3C2=O)Cl)F
Chemical ID:
7964412
Name [?]:
6-chloro-3-[(4-fluorophenyl)methylene]chroman-4-one
SMILES [?]:
c1cc(ccc1C=C2COc3ccc(cc3C2=O)Cl)F
InChi [?]:
InChI=1/C16H10ClFO2/c17-12-3-6-15-14(8-12)16(19)11(9-20-15)7-10-1-4-13(18)5-2-10/h1-8H,9H2/b11-7+
InChi Info:
AuxInfo=1/0/N:1,5,13,2,4,12,7,15,9,6,8,14,3,16,11,17,19,20,18,10/E:(1,2)(4,5)/rA:20nCCCCCCCCCOCCCCCCCOClF/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s10;s11;d12;s13;d14;d11s15;s8s16;d17;s14;s3;/rC:1.0976,-.4145,-.7059;2.2788,.292,-.6464;2.3868,1.4004,.1805;1.3079,1.8053,.9525;.1207,1.1082,.9022;.0049,-.0111,.0701;-1.2591,-.7597,.011;-2.4365,-.1075,.1281;-2.554,1.4081,.1384;-3.4188,1.8138,-.9106;-4.6431,1.2566,-.8185;-5.7338,1.9971,-1.2764;-7.0059,1.4699,-1.2327;-7.229,.195,-.7351;-6.1676,-.5525,-.2668;-4.8805,-.0198,-.2976;-3.7438,-.8007,.2533;-3.87,-1.9,.7617;-8.8371,-.4581,-.701;3.5481,2.0886,.2344;

Chemical Details

Atom Count
Formula:C11H24N2O2
All Atoms:30
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:8.01222
Area:454.895
Solvation:-3.36014
Coulombic:-22.0166
Bond Count [?]
All:32
Single:24
Double:8
Rotors:1
Chiral:1
Rigid Segments:2
Chemical Properties
Molecular Weight:288.701
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.15
LogP (Chemaxon):3.96

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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