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Chemical ID: 7403779
Chemical ID:
7403779
Name [?]:
3-(3-chloro-4-fluoro-phenyl)-6-(2,3-dimethoxyphenyl)-8-oxa-3,7-diazabicyclo[3.3.0]oct-6-ene-2,4-dione
SMILES [?]:
COc1cccc(c1OC)C2=NOC3C2C(=O)N(C3=O)c4ccc(c(c4)Cl)F
InChi [?]:
InChI=1/C19H14ClFN2O5/c1-26-13-5-3-4-10(16(13)27-2)15-14-17(28-22-15)19(25)23(18(14)24)9-6-7-12(21)11(20)8-9/h3-8,14,17H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,6,4,22,23,26,21,7,25,24,3,15,11,8,14,16,19,27,28,12,18,17,20,2,9,13/rA:28cCOCCCCCCOCCNOCCCONCOCCCCCCClF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;d11;s12;s13;s11s14;s15;d16;s16;s14s18;d19;s18;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14ClFN2O5 |
All Atoms: | 42 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.68199 |
Area: | 569.14 |
Solvation: | -8.5465 |
Coulombic: | -44.594 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 404.776 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.76 |
LogP (Chemaxon): | 2.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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