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Chemical ID: 5930255
Chemical ID:
5930255
Name [?]:
[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)-2-methoxy-phenyl] adamantane-1-carboxylate
SMILES [?]:
COc1cc(ccc1OC(=O)C23CC4CC(C2)CC(C4)C3)c5c(n6ccccc6n5)NC7CCCCC7
InChi [?]:
InChI=1/C31H37N3O3/c1-36-26-16-23(28-29(32-24-7-3-2-4-8-24)34-12-6-5-9-27(34)33-28)10-11-25(26)37-30(35)31-17-20-13-21(18-31)15-22(14-20)19-31/h5-6,9-12,16,20-22,24,32H,2-4,7-8,13-15,17-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,35,34,36,27,26,33,37,28,6,7,25,15,18,20,4,17,13,21,16,14,19,5,32,8,3,29,22,23,10,12,31,30,24,11,2,9/E:(3,4)(7,8)(13,14,15)(17,18,19)(20,21,22)/rA:37nCOCCCCCCOCOCCCCCCCCCCCCNCCCCCNNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s16;s18;s14s19;s12s19;s5;d22;s23;s24;d25;s26;d27;s24s28;s22d29;s23;s31;s32;s33;s34;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H37N3O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.2353 |
Area: | 709.561 |
Solvation: | -3.50369 |
Coulombic: | -52.6736 |
Bond Count [?]
All: | 43 |
Single: | 35 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 499.644 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 7.3 |
LogP (Chemaxon): | 6.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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