Chemical ID: 7964680

c1cc(ccc1n2cc(cn2)c3c4cc(ccc4oc(=O)c3C#N)Cl)Cl
Chemical ID:
7964680
Name [?]:
6-chloro-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-oxo-chromene-3-carbonitrile
SMILES [?]:
c1cc(ccc1n2cc(cn2)c3c4cc(ccc4oc(=O)c3C#N)Cl)Cl
InChi [?]:
InChI=1/C19H9Cl2N3O2/c20-12-1-4-14(5-2-12)24-10-11(9-23-24)18-15-7-13(21)3-6-17(15)26-19(25)16(18)8-22/h1-7,9-10H
InChi Info:
AuxInfo=1/0/N:2,4,16,1,5,17,14,23,10,8,9,3,15,6,13,22,18,12,20,26,25,24,11,7,21,19/E:(1,2)(4,5)/rA:26nCCCCCCNCCCNCCCCCCCOCOCCNClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;s7d10;s9;s12;s13;d14;s15;d16;d13s17;s18;s19;d20;d12s20;s22;t23;s15;s3;/rC:-.0168,1.3843,.0097;1.1704,2.0899,.0021;2.3781,1.4143,-.0135;2.3995,.0306,-.0211;1.2151,-.6796,-.0137;.0021,-.0041,.002;-1.2014,-.7225,.0101;-2.4368,-.1878,.0198;-3.3391,-1.2352,.0245;-2.5874,-2.433,.0171;-1.3217,-2.1166,.0033;-4.808,-1.1244,.0359;-5.5966,-1.5953,1.186;-4.962,-2.1603,2.2966;-5.7148,-2.5956,3.365;-7.0977,-2.4751,3.3406;-7.735,-1.9198,2.2516;-6.9947,-1.4734,1.1624;-7.6237,-.9298,.0982;-6.9592,-.4831,-.9784;-7.5786,-.0017,-1.9092;-5.5001,-.5614,-1.0465;-4.7946,-.0832,-2.1972;-4.2349,.2962,-3.11;-4.9317,-3.2977,4.7462;3.8687,2.3041,-.0241;

Chemical Details

Atom Count
Formula:C7H5ClINO2
All Atoms:35
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.4699
Area:579.324
Solvation:-4.01322
Coulombic:-26.0038
Bond Count [?]
All:38
Single:27
Double:10
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:382.199
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.58
LogP (Chemaxon):4.6

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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