Chemical ID: 4810172

CN1C(c2c(=O)c3cc(ccc3oc2C1=O)Br)c4ccc(cc4)C(=O)OC
Chemical ID:
4810172
Name [?]:
None
SMILES [?]:
CN1C(c2c(=O)c3cc(ccc3oc2C1=O)Br)c4ccc(cc4)C(=O)OC
InChi [?]:
InChI=1/C20H14BrNO5/c1-22-16(10-3-5-11(6-4-10)20(25)26-2)15-17(23)13-9-12(21)7-8-14(13)27-18(15)19(22)24/h3-9,16H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,19,23,20,22,10,11,8,18,21,9,7,12,4,3,5,14,15,24,17,2,6,16,25,26,13/E:(3,4)(5,6)/rA:27cCNCCCOCCCCCCOCCOBrCCCCCCCOOC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;d4s13;s2s14;d15;s9;s3;s18;d19;s20;d21;d18s22;s21;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H14BrNO5
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:10.3873
Area:571.83
Solvation:-3.90843
Coulombic:-54.6135
Bond Count [?]
All:30
Single:20
Double:10
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:428.233
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.15
LogP (Chemaxon):3.0

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue