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Chemical ID: 3968621
Chemical ID:
3968621
Name [?]:
None
SMILES [?]:
CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
InChi [?]:
InChI=1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)
InChi Info:
AuxInfo=1/1/N:1,33,35,12,22,11,21,13,23,10,20,5,31,14,24,26,4,9,19,6,25,15,27,16,17,3,28,2,32,30,8,18,29,34,7/rA:35cCCCCCCONCCCCCCCCCNCCCCCCCCCCONCNCOC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s9;d10;s11;d12;d9s13;s14;s8s15;d16;s2s17;s18;s19;d20;s21;d22;d19s23;s17s24;d25;d15s26;s27;d28;s28;s26s30;s4;s32;s3;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26N4O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.45584 |
Area: | 600.026 |
Solvation: | -5.54483 |
Coulombic: | -60.158 |
Bond Count [?]
All: | 42 |
Single: | 32 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 466.531 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.75 |
LogP (Chemaxon): | 5.37 |
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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