ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6475341

Cc1ccn2c(c1)nc(c2NC(=O)c3cc(c(c(c3)OC)OC)OC)c4ccccc4

Chemical ID:

6475341

Name [?]:

3,4,5-trimethoxy-N-(4-methyl-8-phenyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl)-benzamide

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC(=O)c3cc(c(c(c3)OC)OC)OC)c4ccccc4

InChi [?]:

InChI=1/C24H23N3O4/c1-15-10-11-27-20(12-15)25-21(16-8-6-5-7-9-16)23(27)26-24(28)17-13-18(29-2)22(31-4)19(14-17)30-3/h5-14H,1-4H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,21,25,23,29,28,30,27,31,3,4,7,19,15,2,26,14,18,16,6,9,17,10,12,8,11,5,13,20,24,22/E:(2,3)(6,7)(8,9)(13,14)(18,19)(29,30)/rA:31nCCCCNCCNCCNCOCCCCCCOCOCOCCCCCCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s16;s24;s9;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₃O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	8.46693
Area:	630.784
Solvation:	-7.30267
Coulombic:	-54.8009

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	417.457
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.1
LogP (Chemaxon):	4.13

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