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Chemical ID: 5928450

Cc1ccc(cc1)Cn2c3ccc(cc3c4c2nc(nn4)SCCCCC(=O)NCc5ccccc5)C

Chemical ID:

5928450

Name [?]:

None

SMILES [?]:

Cc1ccc(cc1)Cn2c3ccc(cc3c4c2nc(nn4)SCCCCC(=O)NCc5ccccc5)C

InChi [?]:

InChI=1/C30H31N5OS/c1-21-11-14-24(15-12-21)20-35-26-16-13-22(2)18-25(26)28-29(35)32-30(34-33-28)37-17-7-6-10-27(36)31-19-23-8-4-3-5-9-23/h3-5,8-9,11-16,18H,6-7,10,17,19-20H2,1-2H3,(H,31,36)

InChi Info:

AuxInfo=1/1/N:1,37,34,33,35,25,24,32,36,26,3,7,12,4,6,11,23,14,30,8,2,13,31,5,15,10,27,16,17,19,29,18,21,20,9,28,22/E:(4,5)(8,9)(11,12)(14,15)/rA:37nCCCCCCCCNCCCCCCCCNCNNSCCCCCONCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s15;s9s16;d17;s18;d19;d16s20;s19;s22;s23;s24;s25;s26;d27;s27;s29;s30;s31;d32;s33;d34;d31s35;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₁N₅OS
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	17.0903
Area:	810.879
Solvation:	-3.18165
Coulombic:	-43.1945

Bond Count [?]

All:	41
Single:	28
Double:	13
Rotors:	11
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	509.666
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.12
LogP (Chemaxon):	6.92

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value