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Chemical ID: 7656701
Chemical ID:
7656701
Name [?]:
None
SMILES [?]:
COC(=O)C(C#N)c1c(nc2ccccc2n1)Cl
InChi [?]:
InChI=1/C12H8ClN3O2/c1-18-12(17)7(6-14)10-11(13)16-9-5-3-2-4-8(9)15-10/h2-5,7H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,12,6,5,16,11,8,9,3,18,7,17,10,4,2/rA:18cCOCOCCNCCNCCCCCCNCl/rB:s1;s2;d3;s3;s5;t6;s5;s8;d9;s10;s11;d12;s13;d14;d11s15;d8s16;s9;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8ClN3O2 |
All Atoms: | 26 |
Heavy Atoms: | 18 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 8.11379 |
Area: | 438.354 |
Solvation: | -2.84507 |
Coulombic: | -32.3194 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.03 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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