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Chemical ID: 5155480
Chemical ID:
5155480
Name [?]:
2-chloro-10-[(1,3-diethylpyrrolidin-3-yl)methyl]phenothiazine
SMILES [?]:
CCC1(CCN(C1)CC)CN2c3ccccc3Sc4c2cc(cc4)Cl
InChi [?]:
InChI=1/C21H25ClN2S/c1-3-21(11-12-23(4-2)14-21)15-24-17-7-5-6-8-19(17)25-20-10-9-16(22)13-18(20)24/h5-10,13H,3-4,11-12,14-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,2,8,14,15,13,16,23,24,4,5,21,7,10,22,12,20,17,19,3,25,6,11,18/rA:25cCCCCCNCCCCNCCCCCCSCCCCCCCl/rB:s1;s2;s3;s4;s5;s3s6;s6;s8;s3;s10;s11;s12;d13;s14;d15;d12s16;s17;s18;s11s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25ClN2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.7684 |
Area: | 531.096 |
Solvation: | -1.50898 |
Coulombic: | -14.8888 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 372.955 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.33 |
LogP (Chemaxon): | 5.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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