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Chemical ID: 4599380
Chemical ID:
4599380
Name [?]:
(3-bromophenyl)-phenothiazin-10-yl-methanone
SMILES [?]:
c1ccc2c(c1)N(c3ccccc3S2)C(=O)c4cccc(c4)Br
InChi [?]:
InChI=1/C19H12BrNOS/c20-14-7-5-6-13(12-14)19(22)21-15-8-1-3-10-17(15)23-18-11-4-2-9-16(18)21/h1-12H
InChi Info:
AuxInfo=1/0/N:1,10,2,11,19,18,20,6,9,3,12,22,17,21,5,8,4,13,15,23,7,16,14/E:(1,2)(3,4)(8,9)(10,11)(15,16)(17,18)/rA:23nCCCCCCNCCCCCCSCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;d8s12;s4s13;s7;d15;s15;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H12BrNOS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7897 |
Area: | 485.783 |
Solvation: | -1.35482 |
Coulombic: | -21.4771 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 382.275 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.67 |
LogP (Chemaxon): | 5.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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