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Chemical ID: 6762910
Chemical ID:
6762910
Name [?]:
None
SMILES [?]:
c1cc(ccc1CN2C(c3c(=O)c4cc(ccc4oc3C2=O)Br)c5ccc(cc5)O)F
InChi [?]:
InChI=1/C24H15BrFNO4/c25-15-5-10-19-18(11-15)22(29)20-21(14-3-8-17(28)9-4-14)27(24(30)23(20)31-19)12-13-1-6-16(26)7-2-13/h1-11,21,28H,12H2
InChi Info:
AuxInfo=1/0/N:1,5,25,29,16,2,4,26,28,17,14,7,6,24,15,3,27,13,18,10,9,11,20,21,23,31,8,30,12,22,19/E:(1,2)(3,4)(6,7)(8,9)/rA:31cCCCCCCCNCCCOCCCCCCOCCOBrCCCCCCOF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s8s20;d21;s15;s9;s24;d25;s26;d27;d24s28;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H15BrFNO4 |
All Atoms: | 46 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.51789 |
Area: | 576.513 |
Solvation: | -4.89494 |
Coulombic: | -55.6962 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 480.283 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.68 |
LogP (Chemaxon): | 5.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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