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Chemical ID: 5278439
Chemical ID:
5278439
Name [?]:
None
SMILES [?]:
CC(C)OCCCN1C(c2c(=O)c3ccccc3oc2C1=O)c4cccc(c4)Br
InChi [?]:
InChI=1/C23H22BrNO4/c1-14(2)28-12-6-11-25-20(15-7-5-8-16(24)13-15)19-21(26)17-9-3-4-10-18(17)29-22(19)23(25)27/h3-5,7-10,13-14,20H,6,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,15,16,25,6,24,26,14,17,7,5,28,2,23,27,13,18,10,9,11,20,21,29,8,12,22,4,19/E:(1,2)/rA:29cCCCOCCCNCCCOCCCCCCOCCOCCCCCCBr/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s8s20;d21;s9;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22BrNO4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1273 |
Area: | 622.648 |
Solvation: | -4.4389 |
Coulombic: | -43.9558 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 456.329 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.27 |
LogP (Chemaxon): | 4.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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