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Chemical ID: 5244632
Chemical ID:
5244632
Name [?]:
8-(3-dimethylaminopropylcarbamoyl)naphthalene-1-carboxylic acid
SMILES [?]:
CN(C)CCCNC(=O)c1cccc2c1c(ccc2)C(=O)O
InChi [?]:
InChI=1/C17H20N2O3/c1-19(2)11-5-10-18-16(20)13-8-3-6-12-7-4-9-14(15(12)13)17(21)22/h3-4,6-9H,5,10-11H2,1-2H3,(H,18,20)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,12,18,5,13,19,11,17,6,4,14,10,16,15,8,20,7,2,9,21,22/E:(1,2)(21,22)/rA:22nCNCCCCNCOCCCCCCCCCCCOO/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;d16;s17;s14d18;s16;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N2O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.35548 |
Area: | 496.033 |
Solvation: | -3.04535 |
Coulombic: | -54.9346 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 300.352 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.52 |
LogP (Chemaxon): | -3.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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