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Chemical ID: 3911682
Chemical ID:
3911682
Name [?]:
None
SMILES [?]:
c1c2cc3c(cc2[nH]c(=O)c1CN(Cc4nnnn4C5CCCC5)CC6CCCO6)OCO3
InChi [?]:
InChI=1/C23H28N6O4/c30-23-16(8-15-9-20-21(33-14-32-20)10-19(15)24-23)11-28(12-18-6-3-7-31-18)13-22-25-26-27-29(22)17-4-1-2-5-17/h8-10,17-18H,1-7,11-14H2,(H,24,30)
InChi Info:
AuxInfo=1/1/N:22,23,28,21,24,27,29,1,3,6,12,25,14,32,2,11,20,26,7,4,5,15,9,8,16,17,18,13,19,10,30,33,31/E:(1,2)(4,5)/rA:33cCCCCCCCNCOCCNCCNNNNCCCCCCCCCCOOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;d1s9;s11;s12;s13;s14;d15;s16;d17;s15s18;s19;s20;s21;s22;s20s23;s13;s25;s26;s27;s28;s26s29;s5;s31;s4s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N6O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.8202 |
Area: | 652.537 |
Solvation: | -5.4932 |
Coulombic: | -54.6088 |
Bond Count [?]
All: | 38 |
Single: | 31 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 452.506 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.0 |
LogP (Chemaxon): | 2.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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