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Chemical ID: 4626604
Chemical ID:
4626604
Name [?]:
(3,5-dimethoxyphenyl)-phenothiazin-10-yl-methanone
SMILES [?]:
COc1cc(cc(c1)OC)C(=O)N2c3ccccc3Sc4c2cccc4
InChi [?]:
InChI=1/C21H17NO3S/c1-24-15-11-14(12-16(13-15)25-2)21(23)22-17-7-3-5-9-19(17)26-20-10-6-4-8-18(20)22/h3-13H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,16,24,17,25,15,23,18,26,4,6,8,5,3,7,14,22,19,21,11,13,12,2,9,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(24,25)/rA:26nCOCCCCCCOCCONCCCCCCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s13s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17NO3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.05655 |
Area: | 524.997 |
Solvation: | -4.06837 |
Coulombic: | -33.5208 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 363.431 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.7 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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