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Chemical ID: 6478639
Chemical ID:
6478639
Name [?]:
3-(5,7-dimethyl-4-oxo-chromen-3-yl)-2-(4-tert-butylphenyl)sulfonyl-prop-2-enenitrile
SMILES [?]:
Cc1cc(c2c(c1)occ(c2=O)C=C(C#N)S(=O)(=O)c3ccc(cc3)C(C)(C)C)C
InChi [?]:
InChI=1/C24H23NO4S/c1-15-10-16(2)22-21(11-15)29-14-17(23(22)26)12-20(13-25)30(27,28)19-8-6-18(7-9-19)24(3,4)5/h6-12,14H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,30,27,28,29,22,24,21,25,3,7,13,15,9,2,4,10,23,20,14,6,5,11,26,16,12,18,19,8,17/E:(3,4,5)(6,7)(8,9)(27,28)/CRV:30.6/rA:30nCCCCCCCOCCCOCCCNSOOCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s5s10;d11;s10;w13;s14;t15;s14;d17;d17;s17;s20;d21;s22;d23;d20s24;s23;s26;s26;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23NO4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6264 |
Area: | 637.852 |
Solvation: | -3.31993 |
Coulombic: | -25.4744 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 421.51 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.18 |
LogP (Chemaxon): | 5.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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