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Chemical ID: 4902505
Chemical ID:
4902505
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4cccc(c4)Br)Cc5ccco5
InChi [?]:
InChI=1/C22H14BrNO4/c23-14-6-3-5-13(11-14)19-18-20(25)16-8-1-2-9-17(16)28-21(18)22(26)24(19)12-15-7-4-10-27-15/h1-11,19H,12H2
InChi Info:
AuxInfo=1/0/N:1,2,18,26,17,19,25,6,3,27,21,23,16,20,24,5,4,9,15,7,10,12,22,14,8,13,28,11/rA:28cCCCCCCCOCCOCONCCCCCCCBrCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;d9;s4s10;s10;d12;s12;s9s14;s15;s16;d17;s18;d19;d16s20;s20;s14;s23;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14BrNO4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.74653 |
Area: | 575.647 |
Solvation: | -4.64465 |
Coulombic: | -42.2088 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 436.255 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.62 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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