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Chemical ID: 5155441
Chemical ID:
5155441
Name [?]:
10-[(1-ethylpyrrolidin-3-yl)methyl]phenothiazine
SMILES [?]:
CCN1CCC(C1)CN2c3ccccc3Sc4c2cccc4
InChi [?]:
InChI=1/C19H22N2S/c1-2-20-12-11-15(13-20)14-21-16-7-3-5-9-18(16)22-19-10-6-4-8-17(19)21/h3-10,15H,2,11-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,12,20,13,21,11,19,14,22,5,4,7,8,6,10,18,15,17,3,9,16/E:(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)/rA:22cCCNCCCCCNCCCCCCSCCCCCC/rB:s1;s2;s3;s4;s5;s3s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s9s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.7181 |
Area: | 495.306 |
Solvation: | -1.66454 |
Coulombic: | -14.1832 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 310.457 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.75 |
LogP (Chemaxon): | 4.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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