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Chemical ID: 4576532
Chemical ID:
4576532
Name [?]:
None
SMILES [?]:
Cc1ccccc1C2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)CCN6CCOCC6
InChi [?]:
InChI=1/C27H30N4O3/c1-18-6-2-3-7-19(18)26-25-21(20-8-4-5-9-22(20)28-25)16-23-27(33)30(17-24(32)31(23)26)11-10-29-12-14-34-15-13-29/h2-9,23,26,28H,10-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,13,14,3,6,12,15,28,27,30,34,31,33,18,23,2,7,11,10,16,19,21,9,8,25,17,29,24,20,22,26,32/E:(12,13)(14,15)/rA:34cCCCCCCCCCCCCCCCCNCCNCOCNCOCCNCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s11;d12;s13;d14;d11s15;s9s16;s10;s18;s8s19;s20;d21;s21;s23;s19s24;d25;s24;s27;s28;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N4O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.0491 |
Area: | 659.718 |
Solvation: | -5.44385 |
Coulombic: | -58.2747 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 458.552 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.83 |
LogP (Chemaxon): | 2.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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