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Chemical ID: 4719603
Chemical ID:
4719603
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3nnc(n3c(n2)N4CCOCC4)c5ccc(cc5)Br
InChi [?]:
InChI=1/C19H16BrN5O/c20-14-7-5-13(6-8-14)17-22-23-18-15-3-1-2-4-16(15)21-19(25(17)18)24-9-11-26-12-10-24/h1-8H,9-12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,21,25,22,24,15,19,16,18,20,23,5,4,10,7,12,26,13,9,8,14,11,17/E:(5,6)(7,8)(9,10)(11,12)/rA:26nCCCCCCCNNCNCNNCCOCCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s11;s4d12;s12;s14;s15;s16;s17;s14s18;s10;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16BrN5O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1762 |
Area: | 518.578 |
Solvation: | -2.78821 |
Coulombic: | -35.1214 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 410.267 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.63 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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