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Chemical ID: 5530029

COc1cccc2c1OC(N3C2CC(=N3)c4ccc(cc4)SC)c5cccc(c5)[N+](=O)[O-]

Chemical ID:

5530029

Name [?]:

None

SMILES [?]:

COc1cccc2c1OC(N3C2CC(=N3)c4ccc(cc4)SC)c5cccc(c5)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H21N3O4S/c1-30-22-8-4-7-19-21-14-20(15-9-11-18(32-2)12-10-15)25-26(21)24(31-23(19)22)16-5-3-6-17(13-16)27(28)29/h3-13,21,24H,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,23,26,5,25,27,6,4,17,21,18,20,29,13,16,24,28,19,7,14,12,3,8,10,15,11,30,31,32,2,9,22/E:(9,10)(11,12)(28,29)/CRV:27.5/rA:32cCOCCCCCCOCNCCCNCCCCCCSCCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s7s11;s12;s13;s11d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s10;s24;d25;s26;d27;d24s28;s28;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁N₃O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	3

ZAP Information [?]

Total:	6.76593
Area:	670.915
Solvation:	-10.0069
Coulombic:	-35.6879

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	447.507
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	5.84
LogP (Chemaxon):	5.42

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