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Chemical ID: 5927149

CCCCCCNC(=O)CCCSc1nc2c(c3ccccc3n2Cc4cccc(c4)C)nn1

Chemical ID:

5927149

Name [?]:

None

SMILES [?]:

CCCCCCNC(=O)CCCSc1nc2c(c3ccccc3n2Cc4cccc(c4)C)nn1

InChi [?]:

InChI=1/C27H33N5OS/c1-3-4-5-8-16-28-24(33)15-10-17-34-27-29-26-25(30-31-27)22-13-6-7-14-23(22)32(26)19-21-12-9-11-20(2)18-21/h6-7,9,11-14,18H,3-5,8,10,15-17,19H2,1-2H3,(H,28,33)

InChi Info:

AuxInfo=1/1/N:1,32,2,3,4,20,21,5,28,11,29,27,19,22,10,6,12,31,25,30,26,18,23,8,17,16,14,7,15,33,34,24,9,13/rA:34nCCCCCCNCOCCCSCNCCCCCCCCNCCCCCCCCNN/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;s12;s13;s14;d15;s16;s17;s18;d19;s20;d21;d18s22;s16s23;s24;s25;s26;d27;s28;d29;d26s30;s30;d17;d14s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃N₅OS
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	16.6099
Area:	783.099
Solvation:	-2.96756
Coulombic:	-42.4883

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	475.65
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.1
LogP (Chemaxon):	6.28

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