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Chemical ID: 4194283
Chemical ID:
4194283
Name [?]:
None
SMILES [?]:
CCOC(=O)C1=C(Oc2ccc3ccccc3c2C1c4cccnc4)N
InChi [?]:
InChI=1/C21H18N2O3/c1-2-25-21(24)19-17(14-7-5-11-23-12-14)18-15-8-4-3-6-13(15)9-10-16(18)26-20(19)22/h3-12,17H,2,22H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,14,15,22,13,21,16,11,10,23,25,12,20,17,9,19,18,6,7,4,26,24,5,3,8/rA:26cCCOCOCCOCCCCCCCCCCCCCCCNCN/rB:s1;s2;s3;d4;s4;d6;s7;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;d9s17;s6s18;s19;s20;d21;s22;d23;d20s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.36338 |
Area: | 504.738 |
Solvation: | -3.25507 |
Coulombic: | -49.3743 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 346.379 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.94 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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