ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5802521

CC(=O)c1cccc(c1)NC(=O)CSc2nc3c(c4ccccc4n3CCc5ccccc5)nn2

Chemical ID:

5802521

Name [?]:

None

SMILES [?]:

CC(=O)c1cccc(c1)NC(=O)CSc2nc3c(c4ccccc4n3CCc5ccccc5)nn2

InChi [?]:

InChI=1/C27H23N5O2S/c1-18(33)20-10-7-11-21(16-20)28-24(34)17-35-27-29-26-25(30-31-27)22-12-5-6-13-23(22)32(26)15-14-19-8-3-2-4-9-19/h2-13,16H,14-15,17H2,1H3,(H,28,34)

InChi Info:

AuxInfo=1/1/N:1,31,30,32,21,22,6,29,33,5,7,20,23,27,26,9,13,2,28,4,8,19,24,11,18,17,15,10,16,34,35,25,3,12,14/E:(3,4)(8,9)/rA:35nCCOCCCCCCNCOCSCNCCCCCCCCNCCCCCCCCNN/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s8;s10;d11;s11;s13;s14;s15;d16;s17;s18;s19;d20;s21;d22;d19s23;s17s24;s25;s26;s27;s28;d29;s30;d31;d28s32;d18;d15s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₃N₅O₂S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	14.0826
Area:	748.535
Solvation:	-4.63082
Coulombic:	-47.8922

Bond Count [?]

All:	39
Single:	25
Double:	14
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	481.57
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.03
LogP (Chemaxon):	4.89

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