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Chemical ID: 3967130
Chemical ID:
3967130
Name [?]:
None
SMILES [?]:
CC12C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)O)O
InChi [?]:
InChI=1/C26H19N3O5/c1-25-26(33,24(31)32)10-17(34-25)28-15-8-4-2-6-12(15)19-20-14(11-27-23(20)30)18-13-7-3-5-9-16(13)29(25)22(18)21(19)28/h2-9,17,33H,10-11H2,1H3,(H,27,30)(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,11,21,10,20,12,22,9,19,4,30,13,23,25,8,18,5,24,14,26,15,16,27,31,2,3,29,7,17,28,32,33,34,6/E:(31,32)/rA:34cCCCCCONCCCCCCCCCNCCCCCCCCCCONCCOOO/rB:s1;s2;s3;s4;s2s5;s5;s7;s8;d9;s10;d11;d8s12;s13;s7s14;d15;s2s16;s17;s18;d19;s20;d21;d18s22;s16s23;d24;d14s25;s26;d27;s27;s25s29;s3;d31;s31;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H19N3O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.07532 |
Area: | 556.354 |
Solvation: | -4.83352 |
Coulombic: | -88.8359 |
Bond Count [?]
All: | 41 |
Single: | 30 |
Double: | 11 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 453.446 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 3.72 |
LogP (Chemaxon): | 4.93 |
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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