ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5799063

Cc1cccc(c1C)Nc2c(nc3c(n2)non3)NN=Cc4ccc5c(c4)OCO5

Chemical ID:

5799063

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyleneamino)-N'-(2,3-dimethylphenyl)-8-oxa-2,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,9-tetraene-3,4-diamine

SMILES [?]:

Cc1cccc(c1C)Nc2c(nc3c(n2)non3)NN=Cc4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C20H17N7O3/c1-11-4-3-5-14(12(11)2)22-17-18(24-20-19(23-17)26-30-27-20)25-21-9-13-6-7-15-16(8-13)29-10-28-15/h3-9H,10H2,1-2H3,(H,22,23,26)(H,24,25,27)

InChi Info:

AuxInfo=1/1/N:1,8,4,3,5,23,24,27,21,29,2,7,22,6,25,26,10,11,14,13,20,9,15,12,19,16,18,30,28,17/rA:30nCCCCCCCCNCCNCCNNONNNCCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;s10;d11;s12;s13;d10s14;d14;s16;d13s17;s11;s19;w20;s21;s22;d23;s24;d25;d22s26;s26;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇N₇O₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4243
Area:	585.391
Solvation:	-4.21045
Coulombic:	-54.7973

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	5
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	403.394
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	6.34
LogP (Chemaxon):	5.01

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