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Chemical ID: 7964409
Chemical ID:
7964409
Name [?]:
3-[(2,4-dichlorophenyl)methylene]-6-methyl-chroman-4-one
SMILES [?]:
Cc1ccc2c(c1)C(=O)C(=Cc3ccc(cc3Cl)Cl)CO2
InChi [?]:
InChI=1/C17H12Cl2O2/c1-10-2-5-16-14(6-10)17(20)12(9-21-16)7-11-3-4-13(18)8-15(11)19/h2-8H,9H2,1H3/b12-7+
InChi Info:
AuxInfo=1/0/N:1,3,13,14,4,7,11,16,20,2,12,10,15,6,17,5,8,19,18,9,21/rA:21nCCCCCCCCOCCCCCCCCClClCO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;s12;d13;s14;d15;d12s16;s17;s15;s10;s5s20;/rC:.2134,1.6632,.4153;.0292,.1712,.3106;-.3071,-.4042,-.9043;-.4906,-1.7654,-1.0132;-.3348,-2.5929,.0997;.0247,-2.005,1.3172;.2004,-.6267,1.4222;.2575,-2.873,2.503;.6202,-2.4468,3.5844;.0022,-4.3112,2.2355;-.4111,-5.1802,3.1839;-.4947,-6.6159,2.8791;.4942,-7.2285,2.1007;.4095,-8.5744,1.8195;-.6516,-9.3228,2.3051;-1.6344,-8.7251,3.076;-1.561,-7.3789,3.3709;-2.7935,-6.631,4.3379;-.749,-11.0181,1.9443;.2516,-4.7097,.7898;-.5595,-3.9126,-.0584;
Chemical Details
Atom Count
Formula: | C10H15NO |
All Atoms: | 33 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0375 |
Area: | 499.844 |
Solvation: | -2.45862 |
Coulombic: | -19.3159 |
Bond Count [?]
All: | 35 |
Single: | 27 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 319.181 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.05 |
LogP (Chemaxon): | 4.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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