ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4820462

Cc1ccc(c(c1)C)N2C(=O)C3C4C=Cc5ccccc5N4C(C3C2=O)C(=O)n6c7ccccc7nn6

Chemical ID:

4820462

Name [?]:

None

SMILES [?]:

Cc1ccc(c(c1)C)N2C(=O)C3C4C=Cc5ccccc5N4C(C3C2=O)C(=O)n6c7ccccc7nn6

InChi [?]:

InChI=1/C29H23N5O3/c1-16-11-13-20(17(2)15-16)33-27(35)24-23-14-12-18-7-3-5-9-21(18)32(23)26(25(24)28(33)36)29(37)34-22-10-6-4-8-19(22)30-31-34/h3-15,23-26H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,18,33,19,32,17,34,20,31,3,15,4,14,7,2,6,16,35,5,21,30,13,12,24,23,10,25,27,36,37,22,9,29,11,26,28/rA:37cCCCCCCCCNCOCCCCCCCCCCNCCCOCONCCCCCCNN/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;s16;d17;s18;d19;d16s20;s13s21;s22;s12s23;s9s24;d25;s23;d27;s27;s29;s30;d31;s32;d33;d30s34;s35;s29d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₃N₅O₃
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	5

ZAP Information [?]

Total:	11.7964
Area:	671.639
Solvation:	-4.99452
Coulombic:	-45.7337

Bond Count [?]

All:	43
Single:	29
Double:	14
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	489.525
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.61
LogP (Chemaxon):	5.05

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