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Chemical ID: 6901678
Chemical ID:
6901678
Name [?]:
4-[6-chloro-2-(3,4-dimethoxyphenyl)-chromen-4-ylidene]aminophenol
SMILES [?]:
COc1ccc(cc1OC)c2cc(=Nc3ccc(cc3)O)c4cc(ccc4o2)Cl
InChi [?]:
InChI=1/C23H18ClNO4/c1-27-21-9-3-14(11-23(21)28-2)22-13-19(25-16-5-7-17(26)8-6-16)18-12-15(24)4-10-20(18)29-22/h3-13,26H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,25,16,20,17,19,4,26,7,23,12,6,24,15,18,22,13,27,3,11,8,29,14,21,2,9,28/E:(5,6)(7,8)/rA:29nCOCCCCCCOCCCCNCCCCCCOCCCCCCOCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s13;s22;d23;s24;d25;d22s26;s11s27;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18ClNO4 |
All Atoms: | 47 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.50299 |
Area: | 588.89 |
Solvation: | -6.21927 |
Coulombic: | -44.4735 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 407.846 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.07 |
LogP (Chemaxon): | 5.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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