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Chemical ID: 5930773
Chemical ID:
5930773
Name [?]:
8-(3-methoxy-4-phenylsulfonyloxy-phenyl)-4-methyl-N-(1,1,3,3-tetramethylbutyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccc(c(c3)OC)OS(=O)(=O)c4ccccc4
InChi [?]:
InChI=1/C29H35N3O4S/c1-20-15-16-32-25(17-20)30-26(27(32)31-29(5,6)19-28(2,3)4)21-13-14-23(24(18-21)35-7)36-37(33,34)22-11-9-8-10-12-22/h8-18,31H,19H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,17,18,19,13,14,27,35,34,36,33,37,21,22,3,4,7,25,15,2,20,32,23,24,6,9,10,16,12,8,11,5,30,31,26,28,29/E:(2,3,4)(5,6)(9,10)(11,12)(33,34)/CRV:37.6/rA:37nCCCCNCCNCCNCCCCCCCCCCCCCCOCOSOOCCCCCC/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;s24;s26;s23;s28;d29;d29;s29;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H35N3O4S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2794 |
Area: | 675.71 |
Solvation: | -3.61337 |
Coulombic: | -42.8604 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 521.672 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.39 |
LogP (Chemaxon): | 6.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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