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Chemical ID: 3865175
Chemical ID:
3865175
Name [?]:
N-isopentyl-8-(4-methoxyphenyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
CC(C)CCNc1c(nc2n1cccc2)c3ccc(cc3)OC
InChi [?]:
InChI=1/C19H23N3O/c1-14(2)11-12-20-19-18(15-7-9-16(23-3)10-8-15)21-17-6-4-5-13-22(17)19/h4-10,13-14,20H,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,23,14,13,15,17,21,18,20,4,5,12,2,16,19,10,8,7,6,9,11,22/E:(1,2)(7,8)(9,10)/rA:23nCCCCCNCCNCNCCCCCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;s7s10;s11;d12;s13;s10d14;s8;s16;d17;s18;d19;d16s20;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23N3O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1011 |
Area: | 526.624 |
Solvation: | -3.06447 |
Coulombic: | -32.6394 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 309.406 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.85 |
LogP (Chemaxon): | 4.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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