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Chemical ID: 3911730
Chemical ID:
3911730
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)Cc5nnnn5C6CCCCC6
InChi [?]:
InChI=1/C27H30N6O3/c1-18-7-9-19(10-8-18)14-32(16-26-29-30-31-33(26)22-5-3-2-4-6-22)15-21-11-20-12-24-25(36-17-35-24)13-23(20)28-27(21)34/h7-13,22H,2-6,14-17H2,1H3,(H,28,34)
InChi Info:
AuxInfo=1/1/N:1,34,33,35,32,36,3,7,4,6,12,14,17,8,10,25,23,2,5,13,11,31,18,15,16,26,20,19,27,28,29,9,30,21,24,22/E:(3,4)(5,6)(7,8)(9,10)/rA:36cCCCCCCCCNCCCCCCCCCNCOOCOCCNNNNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;s13;d14;s15;d16;d13s17;s18;s11s19;d20;s16;s22;s15s23;s9;s25;d26;s27;d28;s26s29;s30;s31;s32;s33;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N6O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6068 |
Area: | 673.156 |
Solvation: | -4.22209 |
Coulombic: | -49.2414 |
Bond Count [?]
All: | 41 |
Single: | 31 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 486.566 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.36 |
LogP (Chemaxon): | 4.57 |
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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