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Chemical ID: 4582930
Chemical ID:
4582930
Name [?]:
None
SMILES [?]:
COc1ccccc1C2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)Cc6ccc7c(c6)OCO7
InChi [?]:
InChI=1/C29H25N3O5/c1-35-23-9-5-3-7-19(23)28-27-20(18-6-2-4-8-21(18)30-27)13-22-29(34)31(15-26(33)32(22)28)14-17-10-11-24-25(12-17)37-16-36-24/h2-12,22,28,30H,13-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,6,15,5,13,7,16,4,30,31,34,19,28,24,36,29,12,8,11,17,20,3,32,33,22,10,9,26,18,25,21,23,27,2,37,35/rA:37cCOCCCCCCCCCCCCCCCNCCNCOCNCOCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s11;s19;s9s20;s21;d22;s22;s24;s20s25;d26;s25;s28;s29;d30;s31;d32;d29s33;s33;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H25N3O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.5526 |
Area: | 670.997 |
Solvation: | -6.22231 |
Coulombic: | -68.9078 |
Bond Count [?]
All: | 43 |
Single: | 31 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 495.526 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.33 |
LogP (Chemaxon): | 3.51 |
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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