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Chemical ID: 6476080
Chemical ID:
6476080
Name [?]:
2,4-dichloro-9-[2-(4-chloro-3-nitro-phenyl)vinyl]-8-oxa-10-azabicyclo[4.4.0]deca-1,3,5,9-tetraen-7-one
SMILES [?]:
c1cc(c(cc1C=Cc2nc3c(cc(cc3Cl)Cl)c(=O)o2)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C16H7Cl3N2O4/c17-9-6-10-15(12(19)7-9)20-14(25-16(10)22)4-2-8-1-3-11(18)13(5-8)21(23)24/h1-7H
InChi Info:
AuxInfo=1/0/N:1,7,2,8,5,13,15,6,14,12,3,16,4,9,11,19,18,25,17,10,22,20,23,24,21/E:(23,24)/CRV:21.5/rA:25nCCCCCCCCCNCCCCCCClClCOON+OO-Cl/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s10;s11;d12;s13;d14;d11s15;s16;s14;s12;d19;s9s19;s4;d22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H7Cl3N2O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.83086 |
Area: | 544.782 |
Solvation: | -7.78868 |
Coulombic: | -37.2696 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 397.596 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.09 |
LogP (Chemaxon): | 4.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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