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Chemical ID: 5178748
Chemical ID:
5178748
Name [?]:
None
SMILES [?]:
Cc1c2ccncc2c(c3c1n(c4c3cc(cc4)OC)CCCN5C(=O)c6ccccc6C5=O)C
InChi [?]:
InChI=1/C29H25N3O3/c1-17-24-16-30-12-11-20(24)18(2)27-26(17)23-15-19(35-3)9-10-25(23)31(27)13-6-14-32-28(33)21-7-4-5-8-22(21)29(32)34/h4-5,7-12,15-16H,6,13-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:35,1,20,29,30,22,28,31,17,18,4,5,21,23,15,7,9,2,16,3,27,32,14,8,13,10,11,25,33,6,12,24,26,34,19/E:(4,5)(7,8)(21,22)(28,29)(33,34)/rA:35nCCCCCNCCCCCNCCCCCCOCCCCNCOCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;d2s10;s11;s12;s10s13;d14;s15;d16;d13s17;s16;s19;s12;s21;s22;s23;s24;d25;s25;s27;d28;s29;d30;d27s31;s24s32;d33;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H25N3O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0597 |
Area: | 674.92 |
Solvation: | -4.81325 |
Coulombic: | -44.9188 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 463.527 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.71 |
LogP (Chemaxon): | 4.96 |
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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