ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5278249

Cc1ccc(cc1)Cn2c(=N)c(cc3c2nc4ccccn4c3=O)C(=O)NCCc5ccc(cc5)OC

Chemical ID:

5278249

Name [?]:

None

SMILES [?]:

Cc1ccc(cc1)Cn2c(=N)c(cc3c2nc4ccccn4c3=O)C(=O)NCCc5ccc(cc5)OC

InChi [?]:

InChI=1/C29H27N5O3/c1-19-6-8-21(9-7-19)18-34-26(30)23(28(35)31-15-14-20-10-12-22(37-2)13-11-20)17-24-27(34)32-25-5-3-4-16-33(25)29(24)36/h3-13,16-17,30H,14-15,18H2,1-2H3,(H,31,35)

InChi Info:

AuxInfo=1/1/N:1,37,19,20,18,3,7,4,6,31,35,32,34,29,28,21,13,8,2,30,5,33,12,14,17,10,15,25,23,11,27,16,22,9,26,24,36/E:(6,7)(8,9)(10,11)(12,13)/rA:37nCCCCCCCCNCNCCCCNCCCCCNCOCONCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;w10;s10;d12;s13;s9d14;s15;d16;s17;d18;s19;d20;s17s21;s14s22;d23;s12;d25;s25;s27;s28;s29;s30;d31;s32;d33;d30s34;s33;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₇N₅O₃
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	13.8982
Area:	741.139
Solvation:	-4.63026
Coulombic:	-71.246

Bond Count [?]

All:	41
Single:	27
Double:	14
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	493.557
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.81
LogP (Chemaxon):	5.13

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