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Chemical ID: 6420578
Chemical ID:
6420578
Name [?]:
10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine
SMILES [?]:
CN1CCC(C1)CN2c3ccccc3Sc4c2cccc4
InChi [?]:
InChI=1/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,11,19,12,20,10,18,13,21,4,3,6,7,5,9,17,14,16,2,8,15/E:(2,3)(4,5)(6,7)(8,9)(15,16)(17,18)/rA:21cCNCCCCCNCCCCCCSCCCCCC/rB:s1;s2;s3;s4;s2s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s14;s15;s8s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20N2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.0782 |
Area: | 470.434 |
Solvation: | -1.68265 |
Coulombic: | -14.0621 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 296.431 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.32 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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