Chemical ID: 5819278

CCOc1ccc(cc1OCC)C=C2c3c(c(c(nc3C(=C2C)C#N)N)C#N)C
Chemical ID:
5819278
Name [?]:
4-amino-9-[(3,4-diethoxyphenyl)methylene]-2,8-dimethyl-5-azabicyclo[4.3.0]nona-2,4,7,10-tetraene-3,7-dicarbonitrile
SMILES [?]:
CCOc1ccc(cc1OCC)C=C2c3c(c(c(nc3C(=C2C)C#N)N)C#N)C
InChi [?]:
InChI=1/C23H22N4O2/c1-5-28-19-8-7-15(10-20(19)29-6-2)9-16-13(3)17(11-24)22-21(16)14(4)18(12-25)23(26)27-22/h7-10H,5-6H2,1-4H3,(H2,26,27)
InChi Info:
AuxInfo=1/1/N:1,12,23,29,2,11,6,5,13,8,24,27,22,16,7,14,21,17,4,9,15,20,18,25,28,26,19,3,10/rA:29nCCOCCCCCCOCCCCCCCCNCCCCCNNCNC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;w13;s14;s15;d16;s17;d18;d15s19;s20;s14d21;s22;s21;t24;s18;s17;t27;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H22N4O2
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:9.96204
Area:619.44
Solvation:-5.52397
Coulombic:-43.1559
Bond Count [?]
All:31
Single:21
Double:8
Rotors:5
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:386.447
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:4.29
LogP (Chemaxon):3.46

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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