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Chemical ID: 7278441
Chemical ID:
7278441
Name [?]:
None
SMILES [?]:
c1cc(cc(c1)Br)NC(=O)COC(=O)c2ccc3c(c2)nc4n(c3=O)CCCCC4
InChi [?]:
InChI=1/C22H20BrN3O4/c23-15-5-4-6-16(12-15)24-20(27)13-30-22(29)14-8-9-17-18(11-14)25-19-7-2-1-3-10-26(19)21(17)28/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,24,27)
InChi Info:
AuxInfo=1/1/N:28,29,27,1,6,2,30,16,17,26,20,4,11,15,5,3,18,19,22,9,24,13,7,8,21,23,10,25,14,12/rA:30nCCCCCCBrNCOCOCOCCCCCCNCNCOCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;d21;s22;s18s23;d24;s23;s26;s27;s28;s22s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20BrN3O4 |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9963 |
Area: | 642.576 |
Solvation: | -4.06815 |
Coulombic: | -62.3185 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 470.316 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.24 |
LogP (Chemaxon): | 3.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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