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Chemical ID: 5930664
Chemical ID:
5930664
Name [?]:
[2-[4-methyl-9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenyl] 3,5-dimethoxybenzoate
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccccc3OC(=O)c4cc(cc(c4)OC)OC
InChi [?]:
InChI=1/C31H37N3O4/c1-20-13-14-34-26(15-20)32-27(28(34)33-31(5,6)19-30(2,3)4)24-11-9-10-12-25(24)38-29(35)21-16-22(36-7)18-23(17-21)37-8/h9-18,33H,19H2,1-8H3
InChi Info:
AuxInfo=1/0/N:1,17,18,19,13,14,36,38,22,23,21,24,3,4,7,34,30,32,15,2,29,33,31,20,25,6,9,10,27,16,12,8,11,5,28,35,37,26/E:(2,3,4)(5,6)(7,8)(16,17)(22,23)(36,37)/rA:38nCCCCNCCNCCNCCCCCCCCCCCCCCOCOCCCCCCOCOC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s12;s12;s15;s16;s16;s16;s9;s20;d21;s22;d23;d20s24;s25;s26;d27;s27;s29;d30;s31;d32;d29s33;s33;s35;s31;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H37N3O4 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8234 |
Area: | 707.012 |
Solvation: | -4.85192 |
Coulombic: | -59.2693 |
Bond Count [?]
All: | 41 |
Single: | 30 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 515.643 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 8.11 |
LogP (Chemaxon): | 6.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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