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Chemical ID: 5930247
Chemical ID:
5930247
Name [?]:
[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)-2-methoxy-phenyl] 4-bromobenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccc(cc2)Br)c3c(n4ccccc4n3)NC5CCCCC5
InChi [?]:
InChI=1/C27H26BrN3O3/c1-33-23-17-19(12-15-22(23)34-27(32)18-10-13-20(28)14-11-18)25-26(29-21-7-3-2-4-8-21)31-16-6-5-9-24(31)30-25/h5-6,9-17,21,29H,2-4,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,32,31,33,24,23,30,34,25,13,17,6,14,16,7,22,4,12,5,15,29,8,3,26,19,20,10,18,28,27,21,11,2,9/E:(3,4)(7,8)(10,11)(13,14)/rA:34nCOCCCCCCOCOCCCCCCBrCCNCCCCCNNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s5;d19;s20;s21;d22;s23;d24;s21s25;s19d26;s20;s28;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26BrN3O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.9432 |
Area: | 696.757 |
Solvation: | -3.47569 |
Coulombic: | -53.8918 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 520.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.86 |
LogP (Chemaxon): | 6.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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