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Chemical ID: 7328692

c1ccc(cc1)n2c(=O)c3ccccc3n4c2nnc4SCC(=O)NCc5cccs5

Chemical ID:

7328692

Name [?]:

None

SMILES [?]:

c1ccc(cc1)n2c(=O)c3ccccc3n4c2nnc4SCC(=O)NCc5cccs5

InChi [?]:

InChI=1/C22H17N5O2S2/c28-19(23-13-16-9-6-12-30-16)14-31-22-25-24-21-26(15-7-2-1-3-8-15)20(29)17-10-4-5-11-18(17)27(21)22/h1-12H,13-14H2,(H,23,28)

InChi Info:

AuxInfo=1/1/N:1,2,6,12,13,29,3,5,28,11,14,30,26,22,4,27,10,15,23,8,17,20,25,18,19,7,16,24,9,31,21/E:(2,3)(7,8)/rA:31nCCCCCCNCOCCCCCCNCNNCSCCONCCCCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;s7s16;d17;s18;s16d19;s20;s21;s22;d23;s23;s25;s26;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇N₅O₂S₂
All Atoms:	48
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.2546
Area:	667.934
Solvation:	-3.44372
Coulombic:	-52.8196

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	447.535
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.5
LogP (Chemaxon):	2.92

Name Annotations

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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