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Chemical ID: 4691765
Chemical ID:
4691765
Name [?]:
3-(2-chlorophenyl)amino-4-oxa-2-azabicyclo[4.4.0]deca-2,7,9,11-tetraen-5-one
SMILES [?]:
c1ccc2c(c1)c(=O)oc(n2)Nc3ccccc3Cl
InChi [?]:
InChI=1/C14H9ClN2O2/c15-10-6-2-4-8-12(10)17-14-16-11-7-3-1-5-9(11)13(18)19-14/h1-8H,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,16,2,15,6,17,3,14,5,18,4,13,7,10,19,11,12,8,9/rA:19nCCCCCCCOOCNNCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s4d10;s10;s12;s13;d14;s15;d16;d13s17;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9ClN2O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.29918 |
Area: | 438.873 |
Solvation: | -1.67265 |
Coulombic: | -40.209 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 272.686 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.55 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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