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Chemical ID: 3961929
Chemical ID:
3961929
Name [?]:
8-(4-aminophenyl)-N-(2-methoxyethyl)-4-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
Cc1ccc2nc(c(n2c1)NCCOC)c3ccc(cc3)N
InChi [?]:
InChI=1/C17H20N4O/c1-12-3-8-15-20-16(13-4-6-14(18)7-5-13)17(21(15)11-12)19-9-10-22-2/h3-8,11,19H,9-10,18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,3,17,21,18,20,4,12,13,10,2,16,19,5,7,8,22,11,6,9,14/E:(4,5)(6,7)/rA:22nCCCCCNCCNCNCCOCCCCCCCN/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;s11;s12;s13;s14;s7;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N4O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.5689 |
Area: | 504.045 |
Solvation: | -4.03224 |
Coulombic: | -47.588 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 296.367 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 2.22 |
LogP (Chemaxon): | 2.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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