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Chemical ID: 5659846
Chemical ID:
5659846
Name [?]:
None
SMILES [?]:
c1cc(ccc1OCCOC(=O)c2ccc3c(c2)nc4n(c3=O)CCCCC4)Br
InChi [?]:
InChI=1/C22H21BrN2O4/c23-16-6-8-17(9-7-16)28-12-13-29-22(27)15-5-10-18-19(14-15)24-20-4-2-1-3-11-25(20)21(18)26/h5-10,14H,1-4,11-13H2
InChi Info:
AuxInfo=1/0/N:26,27,25,28,14,2,4,1,5,15,24,8,9,18,13,3,6,16,17,20,22,11,29,19,21,23,12,7,10/E:(6,7)(8,9)/rA:29nCCCCCCOCCOCOCCCCCCNCNCOCCCCCBr/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;d19;s20;s16s21;d22;s21;s24;s25;s26;s20s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21BrN2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7412 |
Area: | 634.935 |
Solvation: | -4.13217 |
Coulombic: | -49.771 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 457.317 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.23 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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