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Chemical ID: 4569184
Chemical ID:
4569184
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CCC2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)CCCN6CCOCC6
InChi [?]:
InChI=1/C29H34N4O3/c34-27-20-32(14-6-13-31-15-17-36-18-16-31)29(35)26-19-23-22-9-4-5-10-24(22)30-28(23)25(33(26)27)12-11-21-7-2-1-3-8-21/h1-5,7-10,25-26,30H,6,11-20H2
InChi Info:
AuxInfo=1/0/N:1,2,6,14,15,29,3,5,13,16,7,8,30,28,32,36,33,35,19,24,4,12,11,17,9,20,22,10,26,18,31,25,21,23,27,34/E:(2,3)(7,8)(15,16)(17,18)/rA:36cCCCCCCCCCCCCCCCCCNCCNCOCNCOCCCNCCOCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s11;s19;s9s20;s21;d22;s22;s24;s20s25;d26;s25;s28;s29;s30;s31;s32;s33;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H34N4O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.7117 |
Area: | 715.601 |
Solvation: | -5.17828 |
Coulombic: | -59.0886 |
Bond Count [?]
All: | 41 |
Single: | 32 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 486.605 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.51 |
LogP (Chemaxon): | 2.64 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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