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Chemical ID: 7215536

CCOC(=O)c1c(c2c3nc(nn3cnc2s1)c4ccc(cc4)n5cccc5)C

Chemical ID:

7215536

Name [?]:

None

SMILES [?]:

CCOC(=O)c1c(c2c3nc(nn3cnc2s1)c4ccc(cc4)n5cccc5)C

InChi [?]:

InChI=1/C21H17N5O2S/c1-3-28-21(27)17-13(2)16-19-23-18(24-26(19)12-22-20(16)29-17)14-6-8-15(9-7-14)25-10-4-5-11-25/h4-12H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,29,2,26,27,19,23,20,22,25,28,14,7,18,21,8,6,11,9,16,4,15,10,12,24,13,5,3,17/E:(4,5)(6,7)(8,9)(10,11)/rA:29nCCOCOCCCCNCNNCNCSCCCCCCNCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s9s12;s13;d14;d8s15;s6s16;s11;s18;d19;s20;d21;d18s22;s21;s24;d25;s26;s24d27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₇N₅O₂S
All Atoms:	46
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6709
Area:	624.525
Solvation:	-2.94224
Coulombic:	-43.256

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	403.458
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.33
LogP (Chemaxon):	4.39

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