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Chemical ID: 7131879
Chemical ID:
7131879
Name [?]:
None
SMILES [?]:
COc1cccc(c1OC)C2c3c(c4ccccc4[nH]3)CC([NH2+]2)C(=O)OC
InChi [?]:
InChI=1/C21H22N2O4/c1-25-17-10-6-8-13(20(17)26-2)18-19-14(11-16(23-18)21(24)27-3)12-7-4-5-9-15(12)22-19/h4-10,16,18,22-23H,11H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,10,27,16,17,5,15,6,18,4,21,14,7,13,19,22,3,11,12,8,24,20,23,25,2,9,26/rA:27cCOCCCCCCOCCCCCCCCCCNCCN+COOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;d12;s13;s14;d15;s16;d17;d14s18;s12s19;s13;s21;s11s22;s22;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N2O4+ |
All Atoms: | 50 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -21.7782 |
Area: | 568.496 |
Solvation: | -35.9906 |
Coulombic: | -5.67181 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 367.418 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.4 |
LogP (Chemaxon): | 2.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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