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Chemical ID: 4263873
Chemical ID:
4263873
Name [?]:
None
SMILES [?]:
c1cc2nc3c(n2cc1Br)CCCC3
InChi [?]:
InChI=1/C11H11BrN2/c12-8-5-6-11-13-9-3-1-2-4-10(9)14(11)7-8/h5-7H,1-4H2
InChi Info:
AuxInfo=1/0/N:13,12,14,11,1,2,8,9,5,6,3,10,4,7/rA:14nCCCNCCNCCBrCCCC/rB:d1;s2;d3;s4;d5;s3s6;s7;s1d8;s9;s6;s11;s12;s5s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11BrN2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.67953 |
Area: | 355.885 |
Solvation: | -1.21759 |
Coulombic: | -11.1165 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 251.123 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.35 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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