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Chemical ID: 4668641
Chemical ID:
4668641
Name [?]:
2-benzotriazol-1-yl-2-tert-butoxycarbonylamino-acetic acid
SMILES [?]:
CC(C)(C)OC(=O)NC(C(=O)O)n1c2ccccc2nn1
InChi [?]:
InChI=1/C13H16N4O4/c1-13(2,3)21-12(20)14-10(11(18)19)17-9-7-5-4-6-8(9)15-16-17/h4-7,10H,1-3H3,(H,14,20)(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,4,17,16,18,15,19,14,9,10,6,2,8,20,21,13,11,12,7,5/E:(1,2,3)(18,19)/rA:21cCCCCOCONCCOONCCCCCCNN/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s10;s9;s13;s14;d15;s16;d17;d14s18;s19;s13d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N4O4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.82989 |
Area: | 480.748 |
Solvation: | -3.18882 |
Coulombic: | -66.573 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 292.291 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.54 |
LogP (Chemaxon): | 2.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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