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Chemical ID: 4588733
Chemical ID:
4588733
Name [?]:
None
SMILES [?]:
CN1C2CCC1C3C(C(C(=C(C3=C2)C#N)N)(C#N)C#N)c4ccccc4Br
InChi [?]:
InChI=1/C21H18BrN5/c1-27-12-6-7-17(27)18-14(8-12)15(9-23)20(26)21(10-24,11-25)19(18)13-4-2-3-5-16(13)22/h2-5,8,12,17-19H,6-7,26H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,24,22,25,4,5,13,14,17,19,3,21,12,11,26,6,7,8,10,9,27,15,18,20,16,2/E:(10,11)(24,25)/rA:27cCNCCCCCCCCCCCCNNCNCNCCCCCCBr/rB:s1;s2;s3;s4;s2s5;s6;s7;s8;s9;d10;s7s11;s3d12;s11;t14;s10;s9;t17;s9;t19;s8;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18BrN5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 10.7368 |
Area: | 531.209 |
Solvation: | -2.54343 |
Coulombic: | -32.1107 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 420.305 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.17 |
LogP (Chemaxon): | 2.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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