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Chemical ID: 4570544
Chemical ID:
4570544
Name [?]:
None
SMILES [?]:
CC(C)c1ccc(cc1)C2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)CCCOC
InChi [?]:
InChI=1/C27H31N3O3/c1-17(2)18-9-11-19(12-10-18)26-25-21(20-7-4-5-8-22(20)28-25)15-23-27(32)29(13-6-14-33-3)16-24(31)30(23)26/h4-5,7-12,17,23,26,28H,6,13-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,33,15,16,30,14,17,5,9,6,8,29,31,20,25,2,4,7,13,12,18,21,23,11,10,27,19,26,22,24,28,32/E:(1,2)(9,10)(11,12)/rA:33cCCCCCCCCCCCCCCCCCCNCCNCOCNCOCCCOC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s13;d14;s15;d16;d13s17;s11s18;s12;s20;s10s21;s22;d23;s23;s25;s21s26;d27;s26;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31N3O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.6488 |
Area: | 674.05 |
Solvation: | -5.20241 |
Coulombic: | -53.6758 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 445.553 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.52 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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