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Chemical ID: 4282437
Chemical ID:
4282437
Name [?]:
3-(2-bromophenyl)-4-oxa-2-azabicyclo[4.4.0]deca-2,7,9,11-tetraen-5-one
SMILES [?]:
c1ccc2c(c1)c(=O)oc(n2)c3ccccc3Br
InChi [?]:
InChI=1/C14H8BrNO2/c15-11-7-3-1-5-9(11)13-16-12-8-4-2-6-10(12)14(17)18-13/h1-8H
InChi Info:
AuxInfo=1/0/N:14,1,15,2,13,6,16,3,12,5,17,4,10,7,18,11,8,9/rA:18nCCCCCCCOOCNCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s4d10;s10;s12;d13;s14;d15;d12s16;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8BrNO2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.5755 |
Area: | 409.231 |
Solvation: | -1.65526 |
Coulombic: | -27.8382 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 302.123 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.98 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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