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Chemical ID: 4280495
Chemical ID:
4280495
Name [?]:
(3-methoxyphenyl)-phenothiazin-10-yl-methanone
SMILES [?]:
COc1cccc(c1)C(=O)N2c3ccccc3Sc4c2cccc4
InChi [?]:
InChI=1/C20H15NO2S/c1-23-15-8-6-7-14(13-15)20(22)21-16-9-2-4-11-18(16)24-19-12-5-3-10-17(19)21/h2-13H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,22,15,23,5,6,4,13,21,16,24,8,7,3,12,20,17,19,9,11,10,2,18/E:(2,3)(4,5)(9,10)(11,12)(16,17)(18,19)/rA:24nCOCCCCCCCONCCCCCCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s11s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15NO2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.57025 |
Area: | 493.438 |
Solvation: | -2.7657 |
Coulombic: | -27.7846 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 333.405 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.79 |
LogP (Chemaxon): | 4.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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