ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4955706

Chemical ID:

4955706

Name [?]:

2-chloro-10-[3-(2,2-dimethylpyrrolidin-1-yl)propyl]phenothiazine

SMILES [?]:

CC1(CCCN1CCCN2c3ccccc3Sc4c2cc(cc4)Cl)C

InChi [?]:

InChI=1/C21H25ClN2S/c1-21(2)11-5-12-23(21)13-6-14-24-17-7-3-4-8-19(17)25-20-10-9-16(22)15-18(20)24/h3-4,7-10,15H,5-6,11-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,13,14,4,8,12,15,22,23,3,5,7,9,20,21,11,19,16,18,2,24,6,10,17/E:(1,2)/rA:25cCCCCCNCCCNCCCCCCSCCCCCCClC/rB:s1;s2;s3;s4;s2s5;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s17;s10s18;d19;s20;d21;d18s22;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅ClN₂S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	12.5645
Area:	566.018
Solvation:	-1.58593
Coulombic:	-14.3286

Bond Count [?]

All:	28
Single:	22
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	372.955
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.31
LogP (Chemaxon):	5.37

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