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Chemical ID: 6916476
Chemical ID:
6916476
Name [?]:
None
SMILES [?]:
c1cc2ccc3ccc(nc3c2nc1)CC(C(=O)O)N
InChi [?]:
InChI=1/C15H13N3O2/c16-12(15(19)20)8-11-6-5-10-4-3-9-2-1-7-17-13(9)14(10)18-11/h1-7,12H,8,16H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,4,5,7,8,14,15,3,6,9,16,12,11,17,20,13,10,18,19/E:(19,20)/rA:20cCCCCCCCCCNCCNCCCCOON/rB:s1;d2;s3;d4;s5;s6;d7;s8;d9;d6s10;s3s11;d12;d1s13;s9;s15;s16;d17;s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13N3O2 |
All Atoms: | 33 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.80554 |
Area: | 451.47 |
Solvation: | -3.4812 |
Coulombic: | -49.3774 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 267.283 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | -1.08 |
LogP (Chemaxon): | -0.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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