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Chemical ID: 7385104
Chemical ID:
7385104
Name [?]:
None
SMILES [?]:
CC1(CC2=C(C(=O)C1)C3(CCN(CC3)Cc4ccccc4)N=C(N2)Nc5nc6ccccc6o5)C
InChi [?]:
InChI=1/C28H31N5O2/c1-27(2)16-21-24(22(34)17-27)28(12-14-33(15-13-28)18-19-8-4-3-5-9-19)32-25(29-21)31-26-30-20-10-6-7-11-23(20)35-26/h3-11H,12-18H2,1-2H3,(H2,29,30,31,32)
InChi Info:
AuxInfo=1/1/N:1,35,19,18,20,30,31,17,21,29,32,10,14,11,13,3,8,15,16,28,4,6,33,5,23,26,2,9,24,27,25,22,12,7,34/E:(1,2)(4,5)(8,9)(12,13)(14,15)/rA:35nCCCCCCOCCCCNCCCCCCCCCNCNNCNCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;s2s6;s5;s9;s10;s11;s12;s9s13;s12;s15;s16;d17;s18;d19;d16s20;s9;d22;s4s23;s23;s25;d26;s27;s28;d29;s30;d31;d28s32;s26s33;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H31N5O2 |
All Atoms: | 66 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4553 |
Area: | 658.006 |
Solvation: | -3.99485 |
Coulombic: | -58.2153 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 469.578 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.54 |
LogP (Chemaxon): | 4.84 |
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.
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