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Chemical ID: 4569301
Chemical ID:
4569301
Name [?]:
None
SMILES [?]:
CC(=O)N1C(Cc2c3ccccc3[nH]c2C1c4cccc(c4)Br)C(=O)OC
InChi [?]:
InChI=1/C21H19BrN2O3/c1-12(25)24-18(21(26)27-2)11-16-15-8-3-4-9-17(15)23-19(16)20(24)13-6-5-7-14(22)10-13/h3-10,18,20,23H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,10,11,19,18,20,9,12,22,6,2,17,21,8,7,13,5,15,16,24,23,14,4,3,25,26/rA:27cCCONCCCCCCCCCNCCCCCCCCBrCOOC/rB:s1;d2;s2;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s13;d7s14;s4s15;s16;s17;d18;s19;d20;d17s21;s21;s5;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19BrN2O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.1186 |
Area: | 552.689 |
Solvation: | -3.69863 |
Coulombic: | -46.7381 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 427.291 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.67 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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