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Chemical ID: 5535919
Chemical ID:
5535919
Name [?]:
5-bromo-1-[(3,4-dichlorophenyl)methyl]indole-3-carbonitrile
SMILES [?]:
c1cc(c(cc1Cn2cc(c3c2ccc(c3)Br)C#N)Cl)Cl
InChi [?]:
InChI=1/C16H9BrCl2N2/c17-12-2-4-16-13(6-12)11(7-20)9-21(16)8-10-1-3-14(18)15(19)5-10/h1-6,9H,8H2
InChi Info:
AuxInfo=1/0/N:1,14,2,13,5,16,18,7,9,6,10,15,11,3,4,12,17,21,20,19,8/rA:21nCCCCCCCNCCCCCCCCBrCNClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;s8s11;d12;s13;d14;d11s15;s15;s10;t18;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H9BrCl2N2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2706 |
Area: | 519.989 |
Solvation: | -1.72915 |
Coulombic: | -12.0158 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 380.066 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.87 |
LogP (Chemaxon): | 6.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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