Chemical ID: 4318546

Cc1c2c([nH]n1)OC(=C(C2c3cc4c(cc3Cl)OCO4)C#N)N
Chemical ID:
4318546
Name [?]:
4-amino-2-(6-chlorobenzo[1,3]dioxol-5-yl)-9-methyl-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carbonitrile
SMILES [?]:
Cc1c2c([nH]n1)OC(=C(C2c3cc4c(cc3Cl)OCO4)C#N)N
InChi [?]:
InChI=1/C15H11ClN4O3/c1-6-12-13(8(4-17)14(18)23-15(12)20-19-6)7-2-10-11(3-9(7)16)22-5-21-10/h2-3,13H,5,18H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,12,15,21,19,2,11,9,16,13,14,3,10,8,4,17,22,23,6,5,20,18,7/rA:23cCCCCNNOCCCCCCCCCClOCOCNN/rB:s1;s2;d3;s4;d2s5;s4;s7;d8;s3s9;s10;s11;d12;s13;d14;d11s15;s16;s14;s18;s13s19;s9;t21;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H11ClN4O3
All Atoms:23
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:7.65157
Area:475.601
Solvation:-4.23846
Coulombic:-51.7343
Bond Count [?]
All:26
Single:19
Double:6
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:330.726
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:2.99
LogP (Chemaxon):1.88

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