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Chemical ID: 4568231
Chemical ID:
4568231
Name [?]:
None
SMILES [?]:
c1ccc(cc1)C2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)CC(c6ccccc6)O
InChi [?]:
InChI=1/C28H25N3O3/c32-24(18-9-3-1-4-10-18)16-30-17-25(33)31-23(28(30)34)15-21-20-13-7-8-14-22(20)29-26(21)27(31)19-11-5-2-6-12-19/h1-14,23-24,27,29,32H,15-17H2
InChi Info:
AuxInfo=1/0/N:31,1,30,32,2,6,12,13,29,33,3,5,11,14,17,26,22,28,4,10,9,15,18,27,20,8,7,24,16,23,19,34,21,25/E:(3,4)(5,6)(9,10)(11,12)/rA:34cCCCCCCCCCCCCCCCNCCNCOCNCOCCCCCCCCO/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;d29;s30;d31;d28s32;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H25N3O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.2085 |
Area: | 649.074 |
Solvation: | -5.01834 |
Coulombic: | -64.1614 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 451.517 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.05 |
LogP (Chemaxon): | 3.71 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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