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Chemical ID: 5407667
Chemical ID:
5407667
Name [?]:
2-isobutylamino-1-phenothiazin-10-yl-ethanone
SMILES [?]:
CC(C)CNCC(=O)N1c2ccccc2Sc3c1cccc3
InChi [?]:
InChI=1/C18H20N2OS/c1-13(2)11-19-12-18(21)20-14-7-3-5-9-16(14)22-17-10-6-4-8-15(17)20/h3-10,13,19H,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,12,20,13,21,11,19,14,22,4,6,2,10,18,15,17,7,5,9,8,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/rA:22nCCCCNCCONCCCCCCSCCCCCC/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;s16;s9s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20N2OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2634 |
Area: | 503.167 |
Solvation: | -2.31577 |
Coulombic: | -27.5389 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 312.43 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.52 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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