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Chemical ID: 5199459
Chemical ID:
5199459
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c-2c3c(ccc(c3C(=O)c4c2cccc4)Br)n(c1=O)C
InChi [?]:
InChI=1/C20H14BrNO4/c1-3-26-20(25)17-14-10-6-4-5-7-11(10)18(23)15-12(21)8-9-13(16(14)15)22(2)19(17)24/h4-9H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,2,19,20,18,21,11,10,17,16,12,9,7,13,8,6,14,24,4,22,23,15,25,5,3/rA:26nCCOCOCCCCCCCCCOCCCCCCBrNCOC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;d8s12;s13;d14;s14;s7s16;d17;s18;d19;d16s20;s12;s9;s6s23;d24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14BrNO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.47779 |
Area: | 511.118 |
Solvation: | -3.30017 |
Coulombic: | -44.5013 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 412.233 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.85 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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