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Chemical ID: 3918344
Chemical ID:
3918344
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-8-(4-methoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
COc1ccc(cc1)c2c(n3ccccc3n2)NCc4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C22H19N3O3/c1-26-17-8-6-16(7-9-17)21-22(25-11-3-2-4-20(25)24-21)23-13-15-5-10-18-19(12-15)28-14-27-18/h2-12,23H,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,21,5,7,4,8,22,12,25,19,27,20,6,3,23,24,16,9,10,18,17,11,2,28,26/E:(6,7)(8,9)/rA:28nCOCCCCCCCCNCCCCCNNCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s10;s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.63658 |
Area: | 583.902 |
Solvation: | -4.96098 |
Coulombic: | -48.264 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 373.405 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.46 |
LogP (Chemaxon): | 4.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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