Chemical ID: 4814298

c1cc(cc(c1)OCC(=O)N)C2C3COCC=C3C(=C(C2(C#N)C#N)N)C#N
Chemical ID:
4814298
Name [?]:
2-[3-(6-amino-5,7,7-tricyano-1,3,8,8a-tetrahydroisochromen-8-yl)phenoxy]acetamide
SMILES [?]:
c1cc(cc(c1)OCC(=O)N)C2C3COCC=C3C(=C(C2(C#N)C#N)N)C#N
InChi [?]:
InChI=1/C20H17N5O3/c21-7-15-14-4-5-27-8-16(14)18(20(10-22,11-23)19(15)25)12-2-1-3-13(6-12)28-9-17(24)26/h1-4,6,16,18H,5,8-9,25H2,(H2,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,17,16,4,27,14,8,22,24,3,5,18,19,13,9,12,20,21,28,23,25,11,26,10,15,7/E:(10,11)(22,23)/rA:28cCCCCCCOCCONCCCOCCCCCCCNCNNCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s3;s12;s13;s14;s15;s16;s13d17;s18;d19;s12s20;s21;t22;s21;t24;s20;s19;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17N5O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:2
ZAP Information [?]
Total:7.31122
Area:567.879
Solvation:-6.88575
Coulombic:-65.2337
Bond Count [?]
All:30
Single:21
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:375.381
H-Bond Donors:4
H-Bond Acceptors:8
XLogP:0.25
LogP (Chemaxon):-0.92

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue