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Chemical ID: 4318546
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
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Experimental Annotations
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Descriptor Annotations
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