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Chemical ID: 4571006
Chemical ID:
4571006
Name [?]:
None
SMILES [?]:
c1ccc(cc1)C2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)CCCN6CCOCC6
InChi [?]:
InChI=1/C27H30N4O3/c32-24-18-30(12-6-11-29-13-15-34-16-14-29)27(33)23-17-21-20-9-4-5-10-22(20)28-25(21)26(31(23)24)19-7-2-1-3-8-19/h1-5,7-10,23,26,28H,6,11-18H2
InChi Info:
AuxInfo=1/0/N:1,2,6,12,13,27,3,5,11,14,28,26,30,34,31,33,17,22,4,10,9,15,18,20,8,7,24,16,29,23,19,21,25,32/E:(2,3)(7,8)(13,14)(15,16)/rA:34cCCCCCCCCCCCCCCCNCCNCOCNCOCCCNCCOCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s9;s17;s7s18;s19;d20;s20;s22;s18s23;d24;s23;s26;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: | 11.3252 |
Area: | 669.307 |
Solvation: | -5.40746 |
Coulombic: | -58.5328 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 458.552 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.75 |
LogP (Chemaxon): | 1.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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