ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7598048

Chemical ID:

7598048

Name [?]:

(7-aminophenothiazin-3-ylidene)-methyl-ammonium

SMILES [?]:

C[NH+]=c1ccc-2nc3ccc(cc3sc2c1)N

InChi [?]:

InChI=1/C13H11N3S/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11/h2-7H,14H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,10,4,9,5,12,16,11,3,8,6,13,15,17,2,7,14/rA:17nCN+CCCCNCCCCCCSCCN/rB:s1;w2;s3;d4;s5;d6;s7;s8;d9;s10;d11;d8s12;s13;s6s14;s3d15;s11;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₂N₃S+
All Atoms:	29
Heavy Atoms:	17
Chiral Atoms:	None

ZAP Information [?]

Total:	-24.4865
Area:	411.029
Solvation:	-34.7622
Coulombic:	-10.6128

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	0
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	0.96
LogP (Chemaxon):	None

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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