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Chemical ID: 4912825
Chemical ID:
4912825
Name [?]:
None
SMILES [?]:
CCC1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5cc(ccc5c4)CO)O
InChi [?]:
InChI=1/C21H18N2O5/c1-2-21(27)15-7-17-18-13(6-12-4-3-11(9-24)5-16(12)22-18)8-23(17)19(25)14(15)10-28-20(21)26/h3-7,24,27H,2,8-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,22,23,20,25,5,15,26,11,21,24,16,10,4,19,6,17,8,13,3,18,7,27,9,14,28,12/rA:28cCCCCCCNCOCCOCOCCCNCCCCCCCCOO/rB:s1;s2;s3;s4;d5;s6;s7;d8;d4s8;s10;s11;s3s12;d13;s7;s15;s6s16;d17;s18;s19;d20;s21;d22;d19s23;d16s24;s21;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.5559 |
Area: | 555.9 |
Solvation: | -5.3416 |
Coulombic: | -75.2825 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 378.378 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.63 |
LogP (Chemaxon): | 1.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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