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Chemical ID: 4799231
Chemical ID:
4799231
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1OC)C2c3c(=O)c4cc(ccc4oc3C(=O)N2CCCO)Br
InChi [?]:
InChI=1/C23H22BrNO6/c1-3-30-17-7-5-13(11-18(17)29-2)20-19-21(27)15-12-14(24)6-8-16(15)31-22(19)23(28)25(20)9-4-10-26/h5-8,11-12,20,26H,3-4,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,2,28,6,19,5,20,27,29,8,17,7,18,16,21,4,9,13,12,14,23,24,31,26,30,15,25,10,3,22/rA:31cCCOCCCCCCOCCCCOCCCCCCOCCONCCCOBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;d13s22;s23;d24;s12s24;s26;s27;s28;s29;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22BrNO6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.77251 |
Area: | 662.729 |
Solvation: | -7.7957 |
Coulombic: | -64.4424 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 488.328 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.85 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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