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Chemical ID: 4907690
Chemical ID:
4907690
Name [?]:
None
SMILES [?]:
CCC1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccc(cc5c4)OC)O
InChi [?]:
InChI=1/C21H18N2O5/c1-3-21(26)15-8-17-18-12(6-11-7-13(27-2)4-5-16(11)22-18)9-23(17)19(24)14(15)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,21,20,25,23,5,15,11,24,16,22,10,4,19,6,17,8,13,3,18,7,9,14,28,26,12/rA:28cCCCCCCNCOCCOCOCCCNCCCCCCCOCO/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;s22;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.57635 |
Area: | 551.237 |
Solvation: | -5.20458 |
Coulombic: | -65.5946 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 378.378 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.36 |
LogP (Chemaxon): | 1.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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