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Chemical ID: 7221966
Chemical ID:
7221966
Name [?]:
None
SMILES [?]:
CC1=C(C2(c3cc(ccc3NC2=O)Br)C(=C(O1)N)C(=O)OC)C(=O)OC
InChi [?]:
InChI=1/C17H15BrN2O6/c1-7-11(14(21)24-2)17(12(13(19)26-7)15(22)25-3)9-6-8(18)4-5-10(9)20-16(17)23/h4-6H,19H2,1-3H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,26,22,8,9,6,2,7,5,10,3,15,16,23,19,12,4,14,18,11,24,20,13,25,21,17/rA:26cCCCCCCCCCCNCOBrCCONCOOCCOOC/rB:s1;d2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;d12;s7;s4;d15;s2s16;s16;s15;d19;s19;s21;s3;d23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15BrN2O6 |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.99136 |
Area: | 510.626 |
Solvation: | -3.77429 |
Coulombic: | -80.23 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 423.215 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 2.21 |
LogP (Chemaxon): | 0.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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