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Chemical ID: 4701622
Chemical ID:
4701622
Name [?]:
2-chloro-1-methyl-indole-3-carbonitrile
SMILES [?]:
Cn1c2ccccc2c(c1Cl)C#N
InChi [?]:
InChI=1/C10H7ClN2/c1-13-9-5-3-2-4-7(9)8(6-12)10(13)11/h2-5H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,7,4,12,8,9,3,10,11,13,2/rA:13nCNCCCCCCCCClCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2d9;s10;s9;t12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H7ClN2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.68911 |
Area: | 351.284 |
Solvation: | -1.09299 |
Coulombic: | -11.5897 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 190.629 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.75 |
LogP (Chemaxon): | 2.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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