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Chemical ID: 5930360
Chemical ID:
5930360
Name [?]:
[2-methoxy-4-[7-(1,1,3,3-tetramethylbutylamino)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl]-phenyl] naphthalene-2-carboxylate
SMILES [?]:
CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3ccc(c(c3)OC)OC(=O)c4ccc5ccccc5c4
InChi [?]:
InChI=1/C33H35N3O3/c1-32(2,3)21-33(4,5)35-30-29(34-28-13-9-10-18-36(28)30)24-16-17-26(27(20-24)38-6)39-31(37)25-15-14-22-11-7-8-12-23(22)19-25/h7-20,35H,21H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,8,26,35,36,17,16,34,37,18,32,31,20,21,15,39,24,5,33,38,19,30,22,23,13,11,10,28,2,6,12,9,14,29,25,27/E:(1,2,3)(4,5)/rA:39nCCCCCCCCNCCNCNCCCCCCCCCCOCOCOCCCCCCCCCC/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;d10;s11;d12;s10s13;s14;d15;s16;s13d17;s11;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;d28;s28;s30;d31;s32;s33;d34;s35;d36;d33s37;d30s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H35N3O3 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.7227 |
Area: | 737.175 |
Solvation: | -3.70672 |
Coulombic: | -54.9424 |
Bond Count [?]
All: | 43 |
Single: | 30 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 521.649 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 8.84 |
LogP (Chemaxon): | 7.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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