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Chemical ID: 3918432
Chemical ID:
3918432
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-8-(4-methoxyphenyl)-4-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
Cc1ccc2nc(c(n2c1)NCc3ccc4c(c3)OCO4)c5ccc(cc5)OC
InChi [?]:
InChI=1/C23H21N3O3/c1-15-3-10-21-25-22(17-5-7-18(27-2)8-6-17)23(26(21)13-15)24-12-16-4-9-19-20(11-16)29-14-28-19/h3-11,13,24H,12,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,3,14,23,27,24,26,15,4,18,12,10,20,2,13,22,25,16,17,5,7,8,11,6,9,28,21,19/E:(5,6)(7,8)/rA:29nCCCCCNCCNCNCCCCCCCOCOCCCCCCOC/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16s20;s7;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21N3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2161 |
Area: | 605.071 |
Solvation: | -4.91067 |
Coulombic: | -48.1698 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 387.431 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.61 |
LogP (Chemaxon): | 4.62 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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