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Chemical ID: 5927085

CC(c1ccccc1)NC(=O)CCCCSc2nc3c(c4ccccc4n3Cc5ccccc5)nn2

Chemical ID:

5927085

Name [?]:

None

SMILES [?]:

CC(c1ccccc1)NC(=O)CCCCSc2nc3c(c4ccccc4n3Cc5ccccc5)nn2

InChi [?]:

InChI=1/C29H29N5OS/c1-21(23-14-6-3-7-15-23)30-26(35)18-10-11-19-36-29-31-28-27(32-33-29)24-16-8-9-17-25(24)34(28)20-22-12-4-2-5-13-22/h2-9,12-17,21H,10-11,18-20H2,1H3,(H,30,35)

InChi Info:

AuxInfo=1/1/N:1,32,6,31,33,5,7,23,24,13,14,30,34,4,8,22,25,12,15,28,2,29,3,21,26,10,20,19,17,9,18,35,36,27,11,16/E:(4,5)(6,7)(12,13)(14,15)/rA:36cCCCCCCCCNCOCCCCSCNCCCCCCCCNCCCCCCCNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s10;s12;s13;s14;s15;s16;s17;d18;s19;s20;s21;d22;s23;d24;d21s25;s19s26;s27;s28;s29;d30;s31;d32;d29s33;d20;d17s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₉N₅OS
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	16.4136
Area:	784.274
Solvation:	-3.19324
Coulombic:	-43.8039

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	11
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	495.64
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.77
LogP (Chemaxon):	6.4

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