ChemDB: Chemical Search
Download
Chemical ID: 4927063
Chemical ID:
4927063
Name [?]:
10-(3-phenothiazin-10-ylpropyl)phenothiazine
SMILES [?]:
c1ccc2c(c1)N(c3ccccc3S2)CCCN4c5ccccc5Sc6c4cccc6
InChi [?]:
InChI=1/C27H22N2S2/c1-5-14-24-20(10-1)28(21-11-2-6-15-25(21)30-24)18-9-19-29-22-12-3-7-16-26(22)31-27-17-8-4-13-23(27)29/h1-8,10-17H,9,18-19H2
InChi Info:
AuxInfo=1/0/N:1,10,21,29,2,11,22,30,16,6,9,20,28,3,12,23,31,15,17,5,8,19,27,4,13,24,26,7,18,14,25/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(14,15,16,17)(18,19)(20,21,22,23)(24,25,26,27)(28,29)(30,31)/rA:31nCCCCCCNCCCCCCSCCCNCCCCCCSCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;d8s12;s4s13;s7;s15;s16;s17;s18;s19;d20;s21;d22;d19s23;s24;s25;s18s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H22N2S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9732 |
Area: | 608.945 |
Solvation: | -2.25039 |
Coulombic: | -18.2197 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 438.609 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 8.33 |
LogP (Chemaxon): | 7.89 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|