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Chemical ID: 4623402
Chemical ID:
4623402
Name [?]:
5-methoxy-2-phenoxy-1-phenyl-pyrrole-3-carbonitrile
SMILES [?]:
COc1cc(c(n1c2ccccc2)Oc3ccccc3)C#N
InChi [?]:
InChI=1/C18H14N2O2/c1-21-17-12-14(13-19)18(22-16-10-6-3-7-11-16)20(17)15-8-4-2-5-9-15/h2-12H,1H3
InChi Info:
AuxInfo=1/0/N:1,11,18,10,12,17,19,9,13,16,20,4,21,5,8,15,3,6,22,7,2,14/E:(4,5)(6,7)(8,9)(10,11)/rA:22nCOCCCCNCCCCCCOCCCCCCCN/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s6;s14;s15;d16;s17;d18;d15s19;s5;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N2O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.22605 |
Area: | 481.631 |
Solvation: | -3.81473 |
Coulombic: | -26.6961 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 290.316 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.71 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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