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Chemical ID: 4569455
Chemical ID:
4569455
Name [?]:
None
SMILES [?]:
CC12c3c(c4ccccc4[nH]3)CCN1C(=O)CN(C2=O)N=Cc5ccc(c(c5)OC)O
InChi [?]:
InChI=1/C23H22N4O4/c1-23-21-16(15-5-3-4-6-17(15)25-21)9-10-26(23)20(29)13-27(22(23)30)24-12-14-7-8-18(28)19(11-14)31-2/h3-8,11-12,25,28H,9-10,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,7,8,6,9,24,25,12,13,28,22,17,23,5,4,10,26,27,15,3,19,2,21,11,14,18,31,16,20,29/rA:31cCCCCCCCCCCNCCNCOCNCONCCCCCCCOCO/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s3s10;s4;s12;s2s13;s14;d15;s15;s17;s2s18;d19;s18;w21;s22;s23;d24;s25;d26;d23s27;s27;s29;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N4O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.21931 |
Area: | 576.54 |
Solvation: | -6.19418 |
Coulombic: | -66.3519 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 418.445 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.47 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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