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Chemical ID: 4813215
Chemical ID:
4813215
Name [?]:
None
SMILES [?]:
Cc1c(c(c2c(n1)-c3ccccc3C2=O)c4ccc(cc4)Cl)C#N
InChi [?]:
InChI=1/C20H11ClN2O/c1-11-16(10-22)17(12-6-8-13(21)9-7-12)18-19(23-11)14-4-2-3-5-15(14)20(18)24/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,10,11,9,12,17,21,18,20,23,2,16,19,8,13,3,4,5,6,14,22,24,7,15/E:(6,7)(8,9)/rA:24nCCCCCCNCCCCCCCOCCCCCCClCN/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d11;d8s12;s5s13;d14;s4;s16;d17;s18;d19;d16s20;s19;s3;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H11ClN2O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4063 |
Area: | 511.424 |
Solvation: | -2.37932 |
Coulombic: | -18.8358 |
Bond Count [?]
All: | 27 |
Single: | 16 |
Double: | 10 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 330.767 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.93 |
LogP (Chemaxon): | 4.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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