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Chemical ID: 6154704
Chemical ID:
6154704
Name [?]:
2-[2-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)chromen-4-ylidene]propanedinitrile
SMILES [?]:
c1ccc2c(c1)C(=C(C#N)C#N)C=C(O2)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C20H12N2O3/c21-11-14(12-22)16-10-19(25-17-4-2-1-3-15(16)17)13-5-6-18-20(9-13)24-8-7-23-18/h1-6,9-10H,7-8H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,17,18,24,23,21,13,9,11,16,8,5,7,4,19,14,20,10,12,25,22,15/E:(11,12)(21,22)/rA:25nCCCCCCCCCNCNCCOCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;t9;s8;t11;s7;d13;s4s14;s14;s16;d17;s18;d19;d16s20;s20;s22;s23;s19s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H12N2O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.10098 |
Area: | 525.097 |
Solvation: | -4.02643 |
Coulombic: | -31.3848 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 328.321 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.77 |
LogP (Chemaxon): | 2.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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