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Chemical ID: 4796015
Chemical ID:
4796015
Name [?]:
None
SMILES [?]:
C=CCOc1cccc(c1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2CCO)Br
InChi [?]:
InChI=1/C22H18BrNO5/c1-2-10-28-15-5-3-4-13(11-15)19-18-20(26)16-12-14(23)6-7-17(16)29-21(18)22(27)24(19)8-9-25/h2-7,11-12,19,25H,1,8-10H2
InChi Info:
AuxInfo=1/0/N:1,2,7,8,6,18,19,26,27,3,10,16,9,17,5,15,20,12,11,13,22,23,29,25,28,14,24,4,21/rA:29cCCCOCCCCCCCCCOCCCCCCOCCONCCOBr/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s22;d23;s11s23;s25;s26;s27;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18BrNO5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1151 |
Area: | 616.882 |
Solvation: | -5.30695 |
Coulombic: | -60.3244 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 456.286 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.04 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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